{"text_format":"3","workbook":"xlsx","n_sheets":4,"sheets":["POS_spectralhits","POS_pactolushits","NEG_spectralhits","NEG_pactolushits"],"read":"whole","date_system":"1900"}

{"sheet":"POS_spectralhits","index":0,"n_rows":1975,"n_cols":35,"rows_kept":1975}
["rt_L","ref_index","precursor_mz_experiment","precursor_intensity","num_matches","score","filename","database","id","name","spectrum","decimal","precursor_mz_reference","polarity","adduct","fragmentation_method","collision_energy","instrument","instrument_type","formula","exact_mass","original_compound","inchi","smiles","variable","Water","term","estimate","std.error","statistic","p.value","ID","p.adj","mz","rt_R"]
[6.7415258,"('mona', 'EQ367005')",279,856132.8125,5,0.622277542367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7415258,"('mona', 'EQ367001')",279,856132.8125,5,0.589981482452,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7415258,"('mona', 'SM822401')",279,856132.8125,5,0.653125368415,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7415258,"('mona', 'EQ367002')",279,856132.8125,4,0.668244968455,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7415258,"('mona', 'EQ367003')",279,856132.8125,5,0.68064037302,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7415258,"('mona', 'EQ367004')",279,856132.8125,5,0.726599191945,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6927472,"('mona', 'EQ367005')",279,1335662.75,3,0.628923553399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6927472,"('mona', 'EQ367001')",279,1335662.75,5,0.618355946273,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6927472,"('mona', 'SM822401')",279,1335662.75,4,0.664716526568,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6927472,"('mona', 'EQ367002')",279,1335662.75,4,0.725223187337,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6927472,"('mona', 'EQ367003')",279,1335662.75,3,0.743423504869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6927472,"('mona', 'EQ367004')",279,1335662.75,3,0.729478819527,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7250767,"('mona', 'EQ367005')",279,1930835.25,10,0.694746238251,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7250767,"('mona', 'EQ367006')",279,1930835.25,10,0.551623439891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","EQ367006","Di-n-butyl phthalate","[[50.0151, 53.0023, 53.9975, 55.0179, 57.0699, 62.015, 63.0229, 65.0386, 67.9893, 68.9972, 69.0336, 79.0179, 80.0257, 83.0128, 93.0336, 98.0364, 110.0363, 111.0442, 121.0286, 121.0397, 122.0368, 149.0235, 167.0339], [0.140548, 0.993702, 0.156045, 1.255426, 4.678966, 0.102986, 0.110249, 100.0, 0.405699, 0.309944, 0.131825, 0.159645, 1.777035, 0.126468, 20.126588, 0.931586, 0.140903, 14.579033, 76.263308, 49.10425, 0.130689, 76.293001, 0.135764]]",4,279.1591,"positive","[M+H]+","HCD","90 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7250767,"('mona', 'EQ367001')",279,1930835.25,6,0.698388192808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7250767,"('mona', 'SM822401')",279,1930835.25,8,0.741998101854,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7250767,"('mona', 'EQ367002')",279,1930835.25,5,0.768365413674,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7250767,"('mona', 'EQ367003')",279,1930835.25,6,0.775780625616,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7250767,"('mona', 'EQ367004')",279,1930835.25,9,0.772221547439,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7034286,"('mona', 'EQ367005')",279,2049886.375,10,0.704087291795,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7034286,"('mona', 'EQ367006')",279,2049886.375,10,0.56920781725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","EQ367006","Di-n-butyl phthalate","[[50.0151, 53.0023, 53.9975, 55.0179, 57.0699, 62.015, 63.0229, 65.0386, 67.9893, 68.9972, 69.0336, 79.0179, 80.0257, 83.0128, 93.0336, 98.0364, 110.0363, 111.0442, 121.0286, 121.0397, 122.0368, 149.0235, 167.0339], [0.140548, 0.993702, 0.156045, 1.255426, 4.678966, 0.102986, 0.110249, 100.0, 0.405699, 0.309944, 0.131825, 0.159645, 1.777035, 0.126468, 20.126588, 0.931586, 0.140903, 14.579033, 76.263308, 49.10425, 0.130689, 76.293001, 0.135764]]",4,279.1591,"positive","[M+H]+","HCD","90 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7034286,"('mona', 'EQ367001')",279,2049886.375,6,0.71741388796,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7034286,"('mona', 'SM822401')",279,2049886.375,8,0.75973738817,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7034286,"('mona', 'EQ367002')",279,2049886.375,5,0.779801260841,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7034286,"('mona', 'EQ367003')",279,2049886.375,6,0.816527730342,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7034286,"('mona', 'EQ367004')",279,2049886.375,9,0.787354619859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7182859,"('mona', 'EQ367005')",279,2572140.25,5,0.658067282202,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7182859,"('mona', 'EQ367006')",279,2572140.25,5,0.514440856456,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EQ367006","Di-n-butyl phthalate","[[50.0151, 53.0023, 53.9975, 55.0179, 57.0699, 62.015, 63.0229, 65.0386, 67.9893, 68.9972, 69.0336, 79.0179, 80.0257, 83.0128, 93.0336, 98.0364, 110.0363, 111.0442, 121.0286, 121.0397, 122.0368, 149.0235, 167.0339], [0.140548, 0.993702, 0.156045, 1.255426, 4.678966, 0.102986, 0.110249, 100.0, 0.405699, 0.309944, 0.131825, 0.159645, 1.777035, 0.126468, 20.126588, 0.931586, 0.140903, 14.579033, 76.263308, 49.10425, 0.130689, 76.293001, 0.135764]]",4,279.1591,"positive","[M+H]+","HCD","90 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7182859,"('mona', 'EQ367001')",279,2572140.25,6,0.714578000545,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7182859,"('mona', 'SM822401')",279,2572140.25,6,0.725045110051,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7182859,"('mona', 'EQ367002')",279,2572140.25,5,0.811994259348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7182859,"('mona', 'EQ367003')",279,2572140.25,5,0.797104951979,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7182859,"('mona', 'EQ367004')",279,2572140.25,5,0.750791887646,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6978571,"('mona', 'EQ367005')",279,2268299.25,6,0.633717483267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6978571,"('mona', 'EQ367001')",279,2268299.25,6,0.714542046023,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6978571,"('mona', 'SM822401')",279,2268299.25,6,0.726133142995,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6978571,"('mona', 'EQ367002')",279,2268299.25,5,0.814879896122,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6978571,"('mona', 'EQ367003')",279,2268299.25,5,0.808471352645,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6978571,"('mona', 'EQ367004')",279,2268299.25,6,0.722244689179,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7042271,"('mona', 'EQ367005')",279,1810001.5,3,0.666824310375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7042271,"('mona', 'EQ367006')",279,1810001.5,3,0.510688123161,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","EQ367006","Di-n-butyl phthalate","[[50.0151, 53.0023, 53.9975, 55.0179, 57.0699, 62.015, 63.0229, 65.0386, 67.9893, 68.9972, 69.0336, 79.0179, 80.0257, 83.0128, 93.0336, 98.0364, 110.0363, 111.0442, 121.0286, 121.0397, 122.0368, 149.0235, 167.0339], [0.140548, 0.993702, 0.156045, 1.255426, 4.678966, 0.102986, 0.110249, 100.0, 0.405699, 0.309944, 0.131825, 0.159645, 1.777035, 0.126468, 20.126588, 0.931586, 0.140903, 14.579033, 76.263308, 49.10425, 0.130689, 76.293001, 0.135764]]",4,279.1591,"positive","[M+H]+","HCD","90 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7042271,"('mona', 'EQ367001')",279,1810001.5,5,0.690482897768,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7042271,"('mona', 'SM822401')",279,1810001.5,4,0.72582759863,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7042271,"('mona', 'EQ367002')",279,1810001.5,4,0.789181473656,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7042271,"('mona', 'EQ367003')",279,1810001.5,3,0.787827348939,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7042271,"('mona', 'EQ367004')",279,1810001.5,3,0.771699272223,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7284321,"('mona', 'EQ367005')",279,1080985.5,4,0.560169856314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7284321,"('mona', 'EQ367001')",279,1080985.5,6,0.628284145429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7284321,"('mona', 'SM822401')",279,1080985.5,5,0.66601016405,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7284321,"('mona', 'EQ367002')",279,1080985.5,5,0.709989111747,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7284321,"('mona', 'EQ367003')",279,1080985.5,4,0.714545775259,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7284321,"('mona', 'EQ367004')",279,1080985.5,4,0.659058190195,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6992188,"('mona', 'EQ367005')",279,1785961.625,3,0.650757531366,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6992188,"('mona', 'EQ367001')",279,1785961.625,5,0.668042462365,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6992188,"('mona', 'SM822401')",279,1785961.625,4,0.705373746182,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6992188,"('mona', 'EQ367002')",279,1785961.625,4,0.764713461308,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6992188,"('mona', 'EQ367003')",279,1785961.625,3,0.76918745371,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6992188,"('mona', 'EQ367004')",279,1785961.625,3,0.7539941816,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7009323,"('mona', 'EQ367005')",279,2056355.5,6,0.600762759417,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7009323,"('mona', 'EQ367001')",279,2056355.5,6,0.681894521561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7009323,"('mona', 'SM822401')",279,2056355.5,6,0.672012582886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7009323,"('mona', 'EQ367002')",279,2056355.5,5,0.788840447886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7009323,"('mona', 'EQ367003')",279,2056355.5,5,0.755442097809,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7009323,"('mona', 'EQ367004')",279,2056355.5,6,0.685667457069,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6968909,"('mona', 'EQ367005')",279,3708241.75,6,0.675661735865,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6968909,"('mona', 'EQ367006')",279,3708241.75,6,0.508348361025,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EQ367006","Di-n-butyl phthalate","[[50.0151, 53.0023, 53.9975, 55.0179, 57.0699, 62.015, 63.0229, 65.0386, 67.9893, 68.9972, 69.0336, 79.0179, 80.0257, 83.0128, 93.0336, 98.0364, 110.0363, 111.0442, 121.0286, 121.0397, 122.0368, 149.0235, 167.0339], [0.140548, 0.993702, 0.156045, 1.255426, 4.678966, 0.102986, 0.110249, 100.0, 0.405699, 0.309944, 0.131825, 0.159645, 1.777035, 0.126468, 20.126588, 0.931586, 0.140903, 14.579033, 76.263308, 49.10425, 0.130689, 76.293001, 0.135764]]",4,279.1591,"positive","[M+H]+","HCD","90 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6968909,"('mona', 'EQ367001')",279,3708241.75,6,0.751162020737,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6968909,"('mona', 'SM822401')",279,3708241.75,6,0.760759415347,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6968909,"('mona', 'EQ367002')",279,3708241.75,5,0.831014417097,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6968909,"('mona', 'EQ367003')",279,3708241.75,5,0.818271740648,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6968909,"('mona', 'EQ367004')",279,3708241.75,6,0.761390579534,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7155007,"('mona', 'EQ367005')",279,1330655.375,5,0.620932555502,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7155007,"('mona', 'EQ367001')",279,1330655.375,6,0.67763216851,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7155007,"('mona', 'SM822401')",279,1330655.375,6,0.690009464222,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7155007,"('mona', 'EQ367002')",279,1330655.375,5,0.765068154302,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7155007,"('mona', 'EQ367003')",279,1330655.375,5,0.745642480763,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7155007,"('mona', 'EQ367004')",279,1330655.375,5,0.706188340564,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.0959194,"('mona', 'EQ367005')",279,1406365.25,4,0.623711268328,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.0959194,"('mona', 'EQ367001')",279,1406365.25,4,0.713221499685,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.0959194,"('mona', 'SM822401')",279,1406365.25,4,0.714873892825,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.0959194,"('mona', 'EQ367002')",279,1406365.25,3,0.791044660665,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.0959194,"('mona', 'EQ367003')",279,1406365.25,4,0.762381794941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.0959194,"('mona', 'EQ367004')",279,1406365.25,4,0.713486524567,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.693418,"('mona', 'EQ367005')",279,6243040,6,0.656124975958,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.693418,"('mona', 'EQ367001')",279,6243040,6,0.723362723697,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.693418,"('mona', 'SM822401')",279,6243040,6,0.735678594025,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.693418,"('mona', 'EQ367002')",279,6243040,5,0.831495969536,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.693418,"('mona', 'EQ367003')",279,6243040,5,0.834705686654,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.693418,"('mona', 'EQ367004')",279,6243040,6,0.736060462844,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6902766,"('mona', 'EQ367005')",279,11180179,11,0.658738434721,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6902766,"('mona', 'EQ367006')",279,11180179,12,0.522230644166,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EQ367006","Di-n-butyl phthalate","[[50.0151, 53.0023, 53.9975, 55.0179, 57.0699, 62.015, 63.0229, 65.0386, 67.9893, 68.9972, 69.0336, 79.0179, 80.0257, 83.0128, 93.0336, 98.0364, 110.0363, 111.0442, 121.0286, 121.0397, 122.0368, 149.0235, 167.0339], [0.140548, 0.993702, 0.156045, 1.255426, 4.678966, 0.102986, 0.110249, 100.0, 0.405699, 0.309944, 0.131825, 0.159645, 1.777035, 0.126468, 20.126588, 0.931586, 0.140903, 14.579033, 76.263308, 49.10425, 0.130689, 76.293001, 0.135764]]",4,279.1591,"positive","[M+H]+","HCD","90 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6902766,"('mona', 'EQ367001')",279,11180179,6,0.724580087259,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6902766,"('mona', 'SM822401')",279,11180179,8,0.738703673765,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6902766,"('mona', 'EQ367002')",279,11180179,5,0.809152637408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6902766,"('mona', 'EQ367003')",279,11180179,6,0.807124560012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.6902766,"('mona', 'EQ367004')",279,11180179,9,0.825715888389,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7163845,"('mona', 'EQ367005')",279,7268132,5,0.674408355635,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7163845,"('mona', 'EQ367006')",279,7268132,5,0.530209998242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","mona","EQ367006","Di-n-butyl phthalate","[[50.0151, 53.0023, 53.9975, 55.0179, 57.0699, 62.015, 63.0229, 65.0386, 67.9893, 68.9972, 69.0336, 79.0179, 80.0257, 83.0128, 93.0336, 98.0364, 110.0363, 111.0442, 121.0286, 121.0397, 122.0368, 149.0235, 167.0339], [0.140548, 0.993702, 0.156045, 1.255426, 4.678966, 0.102986, 0.110249, 100.0, 0.405699, 0.309944, 0.131825, 0.159645, 1.777035, 0.126468, 20.126588, 0.931586, 0.140903, 14.579033, 76.263308, 49.10425, 0.130689, 76.293001, 0.135764]]",4,279.1591,"positive","[M+H]+","HCD","90 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7163845,"('mona', 'EQ367001')",279,7268132,6,0.732509480396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7163845,"('mona', 'SM822401')",279,7268132,6,0.764927378933,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7163845,"('mona', 'EQ367002')",279,7268132,5,0.846601727489,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7163845,"('mona', 'EQ367003')",279,7268132,5,0.840614150455,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7163845,"('mona', 'EQ367004')",279,7268132,5,0.770077680671,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7039062,"('mona', 'EQ367005')",279,4716390,11,0.684019596276,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7039062,"('mona', 'EQ367006')",279,4716390,11,0.539195986869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","mona","EQ367006","Di-n-butyl phthalate","[[50.0151, 53.0023, 53.9975, 55.0179, 57.0699, 62.015, 63.0229, 65.0386, 67.9893, 68.9972, 69.0336, 79.0179, 80.0257, 83.0128, 93.0336, 98.0364, 110.0363, 111.0442, 121.0286, 121.0397, 122.0368, 149.0235, 167.0339], [0.140548, 0.993702, 0.156045, 1.255426, 4.678966, 0.102986, 0.110249, 100.0, 0.405699, 0.309944, 0.131825, 0.159645, 1.777035, 0.126468, 20.126588, 0.931586, 0.140903, 14.579033, 76.263308, 49.10425, 0.130689, 76.293001, 0.135764]]",4,279.1591,"positive","[M+H]+","HCD","90 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7039062,"('mona', 'EQ367001')",279,4716390,6,0.736245225515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7039062,"('mona', 'SM822401')",279,4716390,8,0.786414525021,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7039062,"('mona', 'EQ367002')",279,4716390,5,0.83614263596,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7039062,"('mona', 'EQ367003')",279,4716390,6,0.832483797714,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7039062,"('mona', 'EQ367004')",279,4716390,9,0.824819076154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.683733,"('mona', 'EQ367001')",279,32396756,6,0.555129578471,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.683733,"('mona', 'SM822401')",279,32396756,6,0.561524283652,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.683733,"('mona', 'EQ367002')",279,32396756,5,0.607417503384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.683733,"('mona', 'EQ367003')",279,32396756,5,0.595983510596,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.683733,"('mona', 'EQ367004')",279,32396756,6,0.567071085924,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.680957,"('mona', 'EQ367005')",279,30053898,10,0.59097927103,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.680957,"('mona', 'EQ367001')",279,30053898,5,0.595754249401,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.680957,"('mona', 'SM822401')",279,30053898,7,0.65668141412,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.680957,"('mona', 'EQ367002')",279,30053898,4,0.660934480678,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.680957,"('mona', 'EQ367003')",279,30053898,6,0.668480956079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.680957,"('mona', 'EQ367004')",279,30053898,9,0.651057712588,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.710471,"('mona', 'EQ367005')",279,1104568.875,4,0.540856431423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.710471,"('mona', 'EQ367001')",279,1104568.875,6,0.600472746028,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.710471,"('mona', 'SM822401')",279,1104568.875,5,0.646612700127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.710471,"('mona', 'EQ367002')",279,1104568.875,5,0.700508801757,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.710471,"('mona', 'EQ367003')",279,1104568.875,4,0.705921151478,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.710471,"('mona', 'EQ367004')",279,1104568.875,4,0.639320916211,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7120235,"('mona', 'EQ367005')",279,1261553.375,5,0.560138117632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7120235,"('mona', 'EQ367001')",279,1261553.375,6,0.639066297176,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7120235,"('mona', 'SM822401')",279,1261553.375,5,0.667511643357,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7120235,"('mona', 'EQ367002')",279,1261553.375,5,0.736743107816,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7120235,"('mona', 'EQ367003')",279,1261553.375,4,0.737789187685,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7120235,"('mona', 'EQ367004')",279,1261553.375,5,0.683265861391,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7121536,"('mona', 'EQ367005')",279,1321963.5,7,0.650992335159,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7121536,"('mona', 'EQ367006')",279,1321963.5,7,0.519167092919,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","mona","EQ367006","Di-n-butyl phthalate","[[50.0151, 53.0023, 53.9975, 55.0179, 57.0699, 62.015, 63.0229, 65.0386, 67.9893, 68.9972, 69.0336, 79.0179, 80.0257, 83.0128, 93.0336, 98.0364, 110.0363, 111.0442, 121.0286, 121.0397, 122.0368, 149.0235, 167.0339], [0.140548, 0.993702, 0.156045, 1.255426, 4.678966, 0.102986, 0.110249, 100.0, 0.405699, 0.309944, 0.131825, 0.159645, 1.777035, 0.126468, 20.126588, 0.931586, 0.140903, 14.579033, 76.263308, 49.10425, 0.130689, 76.293001, 0.135764]]",4,279.1591,"positive","[M+H]+","HCD","90 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7121536,"('mona', 'EQ367001')",279,1321963.5,5,0.679080044425,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7121536,"('mona', 'SM822401')",279,1321963.5,6,0.707607390704,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7121536,"('mona', 'EQ367002')",279,1321963.5,4,0.715506746057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7121536,"('mona', 'EQ367003')",279,1321963.5,5,0.726953608819,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7121536,"('mona', 'EQ367004')",279,1321963.5,7,0.760416621981,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7198308,"('mona', 'EQ367005')",279,1142054.25,5,0.579364560322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7198308,"('mona', 'EQ367001')",279,1142054.25,5,0.637208545322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7198308,"('mona', 'SM822401')",279,1142054.25,5,0.687242824179,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7198308,"('mona', 'EQ367002')",279,1142054.25,4,0.731737317282,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7198308,"('mona', 'EQ367003')",279,1142054.25,4,0.710954861088,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7198308,"('mona', 'EQ367004')",279,1142054.25,5,0.63204912571,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.716592,"('mona', 'EQ367005')",279,1128986.375,8,0.645094660739,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.716592,"('mona', 'EQ367001')",279,1128986.375,5,0.659293736325,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.716592,"('mona', 'SM822401')",279,1128986.375,6,0.746111782507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.716592,"('mona', 'EQ367002')",279,1128986.375,4,0.747386069018,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.716592,"('mona', 'EQ367003')",279,1128986.375,6,0.753094627816,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.716592,"('mona', 'EQ367004')",279,1128986.375,7,0.758829283836,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7011712,"('mona', 'EQ367005')",279,3307380,6,0.63676707613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7011712,"('mona', 'EQ367001')",279,3307380,6,0.710938215623,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7011712,"('mona', 'SM822401')",279,3307380,6,0.707033331989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7011712,"('mona', 'EQ367002')",279,3307380,5,0.815758807412,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7011712,"('mona', 'EQ367003')",279,3307380,5,0.802171723978,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7011712,"('mona', 'EQ367004')",279,3307380,6,0.706955181081,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7013132,"('mona', 'EQ367005')",279,3575752.5,11,0.689917136989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","mona","EQ367005","Di-n-butyl phthalate","[[53.0022, 55.0179, 57.0699, 65.0386, 80.0257, 93.0336, 98.0364, 111.0442, 121.0285, 121.0397, 149.0235, 163.0391, 167.0342, 181.0497], [0.32987, 0.282298, 4.834653, 17.127462, 0.549425, 7.462659, 0.244836, 3.694306, 47.128126, 16.458813, 100.0, 0.235853, 0.174766, 0.180705]]",4,279.1591,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7013132,"('mona', 'EQ367006')",279,3575752.5,11,0.53571118941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","mona","EQ367006","Di-n-butyl phthalate","[[50.0151, 53.0023, 53.9975, 55.0179, 57.0699, 62.015, 63.0229, 65.0386, 67.9893, 68.9972, 69.0336, 79.0179, 80.0257, 83.0128, 93.0336, 98.0364, 110.0363, 111.0442, 121.0286, 121.0397, 122.0368, 149.0235, 167.0339], [0.140548, 0.993702, 0.156045, 1.255426, 4.678966, 0.102986, 0.110249, 100.0, 0.405699, 0.309944, 0.131825, 0.159645, 1.777035, 0.126468, 20.126588, 0.931586, 0.140903, 14.579033, 76.263308, 49.10425, 0.130689, 76.293001, 0.135764]]",4,279.1591,"positive","[M+H]+","HCD","90 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7013132,"('mona', 'EQ367001')",279,3575752.5,6,0.733388552272,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","mona","EQ367001","Di-n-butyl phthalate","[[57.0699, 65.0386, 149.0235, 150.0264, 163.0389, 167.0341, 181.0501, 205.0862], [1.233354, 0.206327, 100.0, 0.137568, 0.17774, 0.225396, 0.236198, 13.870356]]",4,279.1591,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7013132,"('mona', 'SM822401')",279,3575752.5,8,0.780859257081,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","mona","SM822401","Dibutyl phthalate","[[57.0701, 65.0386, 93.0336, 121.0285, 121.0394, 149.0234, 163.0391, 167.034, 181.0496, 205.0861], [2.73964, 0.275226, 0.134424, 1.99352, 0.200125, 100.0, 2.39914, 0.13311, 2.549559, 3.325721]]",4,279.1591,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7013132,"('mona', 'EQ367002')",279,3575752.5,5,0.798079281144,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","mona","EQ367002","Di-n-butyl phthalate","[[57.0699, 65.0385, 149.0234, 163.0391, 167.0344, 181.0499, 205.086], [3.628519, 0.221572, 100.0, 0.176169, 0.1822, 0.248526, 0.275867]]",4,279.1591,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7013132,"('mona', 'EQ367003')",279,3575752.5,6,0.835506822783,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","mona","EQ367003","Di-n-butyl phthalate","[[57.0699, 65.0384, 121.0285, 121.0398, 149.0235, 163.0391, 167.0343, 181.0499], [5.33548, 0.299118, 0.980165, 0.115722, 100.0, 0.212468, 0.249927, 0.184185]]",4,279.1591,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[6.7013132,"('mona', 'EQ367004')",279,3575752.5,9,0.83588088554,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","mona","EQ367004","Di-n-butyl phthalate","[[53.0022, 57.0699, 65.0386, 80.0256, 93.0336, 111.0442, 121.0285, 121.0397, 149.0235, 163.039, 167.0342, 181.0499], [0.178098, 4.921374, 1.683293, 0.100861, 0.920649, 0.407868, 11.510815, 2.079129, 100.0, 0.314827, 0.291419, 0.251992]]",4,279.1591,"positive","[M+H]+","HCD","60 (nominal)",null,"LC-ESI-QFT","C16H22O4",278.151809184,"DOIRQSBPFJWKBE-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","[H]C=1C([H])=C([H])C(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",7514,"D","GenotypeAN2",657852.34053,250880.039039,2.62217888299,0.0469741268709,"279.1723@6.86",0.277959861171,279,6.86]
[3.1647351,"('nist', '1148030')",147,2941104.5,3,0.571984578674,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1066325')",147,2941104.5,4,0.707449235221,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1148029')",147,2941104.5,3,0.570378834305,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1066328')",147,2941104.5,4,0.770274380614,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1073640')",147,2941104.5,3,0.780444715222,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1227957')",147,2941104.5,5,0.58261100403,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1066326')",147,2941104.5,4,0.73247017773,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1227952')",147,2941104.5,3,0.57968462108,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1073641')",147,2941104.5,4,0.658409378808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1148032')",147,2941104.5,4,0.522649837877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1148026')",147,2941104.5,3,0.563417172368,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1148031')",147,2941104.5,3,0.573510210175,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1148027')",147,2941104.5,3,0.565121207213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1227956')",147,2941104.5,5,0.595029015688,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1066330')",147,2941104.5,4,0.56035705216,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1066324')",147,2941104.5,3,0.669809023771,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1073638')",147,2941104.5,3,0.666511738673,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1227953')",147,2941104.5,4,0.580751848373,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1066720')",147,2941104.5,4,0.517235172997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1227959')",147,2941104.5,5,0.506593157434,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('mona', 'SM817901')",147,2941104.5,3,0.565834918888,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1227958')",147,2941104.5,5,0.551860968448,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1066327')",147,2941104.5,4,0.73692124346,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1148028')",147,2941104.5,3,0.567247001927,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1227955')",147,2941104.5,5,0.599753998122,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1073639')",147,2941104.5,3,0.701035089651,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1227954')",147,2941104.5,4,0.607882125996,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1066329')",147,2941104.5,4,0.654807011378,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1647351,"('nist', '1066719')",147,2941104.5,3,0.592274667213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1148030')",147,7420943.5,4,0.511347730452,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1148033')",147,7420943.5,5,0.533292613898,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066716')",147,7420943.5,3,0.502185387767,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066716,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066715')",147,7420943.5,3,0.504024356257,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066715,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066325')",147,7420943.5,4,0.675343710626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1148029')",147,7420943.5,4,0.50059093017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066328')",147,7420943.5,4,0.856022410461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1148034')",147,7420943.5,5,0.504051365404,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1148034,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066718')",147,7420943.5,3,0.511579650067,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066718,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1073640')",147,7420943.5,3,0.766684329159,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1227957')",147,7420943.5,6,0.601000044035,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066326')",147,7420943.5,4,0.722974447453,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066721')",147,7420943.5,4,0.532454819675,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066721,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1073668')",147,7420943.5,4,0.519787159186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1073641')",147,7420943.5,4,0.853468768272,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066331')",147,7420943.5,4,0.653068022049,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066331,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1148032')",147,7420943.5,5,0.518885293439,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1073643')",147,7420943.5,3,0.666376713506,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1073643,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1148031')",147,7420943.5,4,0.522820792039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1227956')",147,7420943.5,6,0.578441426665,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066330')",147,7420943.5,4,0.764787936974,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066324')",147,7420943.5,3,0.652732265985,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1073638')",147,7420943.5,3,0.628290945848,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066332')",147,7420943.5,5,0.588658189656,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066332,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066720')",147,7420943.5,5,0.541770544559,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1073666')",147,7420943.5,3,0.503437704494,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1073666,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1227959')",147,7420943.5,6,0.560164019964,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('mona', 'SM817901')",147,7420943.5,4,0.50364902763,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1227958')",147,7420943.5,6,0.587384984395,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066327')",147,7420943.5,4,0.760375420652,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1227955')",147,7420943.5,6,0.548507911831,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1073639')",147,7420943.5,3,0.670007571634,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1227954')",147,7420943.5,5,0.52718198008,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066717')",147,7420943.5,3,0.505657589588,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066717,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066329')",147,7420943.5,6,0.768319771443,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1066719')",147,7420943.5,4,0.534605018071,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1637023,"('nist', '1173363')",147,7420943.5,3,0.509682851997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1173363,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1148030')",147,27297678,3,0.573921996781,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1066325')",147,27297678,4,0.731415077639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1148029')",147,27297678,3,0.569082885948,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1066328')",147,27297678,4,0.795934342306,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1073640')",147,27297678,3,0.835499318181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1227957')",147,27297678,5,0.584022854816,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1066326')",147,27297678,4,0.76428913596,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1227952')",147,27297678,3,0.588005095351,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1073641')",147,27297678,4,0.668444032535,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1148032')",147,27297678,4,0.514849258135,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1148026')",147,27297678,3,0.559881581933,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1148031')",147,27297678,3,0.581529477509,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1148027')",147,27297678,3,0.561732263753,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1227956')",147,27297678,5,0.599976753506,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1066330')",147,27297678,4,0.567665243415,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1066324')",147,27297678,3,0.683491687903,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1073638')",147,27297678,3,0.690863512721,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1227953')",147,27297678,4,0.575826263074,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1066720')",147,27297678,4,0.529831812628,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1227959')",147,27297678,5,0.508787662362,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('mona', 'SM817901')",147,27297678,3,0.56680989023,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1227958')",147,27297678,5,0.55246869444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1066327')",147,27297678,4,0.752721817895,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1148028')",147,27297678,3,0.564244965769,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1227955')",147,27297678,5,0.612881953581,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1073639')",147,27297678,3,0.723688913385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1227954')",147,27297678,4,0.610944824386,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1066329')",147,27297678,5,0.632264532605,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9398804,"('nist', '1066719')",147,27297678,3,0.651721230772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1148030')",147,13439981,3,0.62003979762,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1066325')",147,13439981,4,0.777667671775,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1148029')",147,13439981,3,0.616859136065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1066328')",147,13439981,4,0.851690347706,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1073640')",147,13439981,3,0.876224358776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1227957')",147,13439981,6,0.62790647403,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1066326')",147,13439981,4,0.808821289268,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1227952')",147,13439981,3,0.633384944437,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1073668')",147,13439981,3,0.529620202538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1073641')",147,13439981,4,0.734148132669,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1148032')",147,13439981,4,0.564367027953,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1148026')",147,13439981,3,0.60774153427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1148031')",147,13439981,3,0.624079858731,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1148027')",147,13439981,3,0.609851135254,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1227956')",147,13439981,5,0.654392339215,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1066330')",147,13439981,4,0.624770820876,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1066324')",147,13439981,3,0.734219144635,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1073638')",147,13439981,3,0.736464377104,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1227953')",147,13439981,4,0.623886039059,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1066720')",147,13439981,4,0.562741655246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1227959')",147,13439981,6,0.546936570709,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('mona', 'SM817901')",147,13439981,3,0.612537461441,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1227958')",147,13439981,6,0.596020764703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1066327')",147,13439981,4,0.808348288609,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1148028')",147,13439981,3,0.612527068914,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1227955')",147,13439981,5,0.667317624977,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1073639')",147,13439981,3,0.774987381797,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1227954')",147,13439981,4,0.651366403614,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1066329')",147,13439981,4,0.730224823232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1066719')",147,13439981,3,0.666795722455,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1187302,"('nist', '1173364')",147,13439981,3,0.518908861184,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1148030')",147,3898158.75,3,0.598474454048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1066325')",147,3898158.75,4,0.736411391616,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1148029')",147,3898158.75,3,0.597366781179,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1066328')",147,3898158.75,4,0.800717392121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1073640')",147,3898158.75,3,0.803070886442,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1227957')",147,3898158.75,6,0.61050312731,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1066326')",147,3898158.75,4,0.761018273826,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1227952')",147,3898158.75,3,0.607206904547,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1073641')",147,3898158.75,4,0.691542844083,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1148032')",147,3898158.75,4,0.552916312807,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1148026')",147,3898158.75,3,0.59024309097,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1148031')",147,3898158.75,3,0.598780390051,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1148027')",147,3898158.75,3,0.592068191842,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1227956')",147,3898158.75,5,0.630803283672,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1066330')",147,3898158.75,4,0.591258882414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1066324')",147,3898158.75,3,0.699361320817,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1073638')",147,3898158.75,3,0.694559564093,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1227953')",147,3898158.75,4,0.6073345036,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1066720')",147,3898158.75,4,0.535972503999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1227959')",147,3898158.75,6,0.531712828209,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('mona', 'SM817901')",147,3898158.75,3,0.592186049721,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1227958')",147,3898158.75,6,0.578348153703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1066327')",147,3898158.75,4,0.76679383755,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1148028')",147,3898158.75,3,0.594306055181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1227955')",147,3898158.75,5,0.637940658491,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1073639')",147,3898158.75,3,0.727797154762,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1227954')",147,3898158.75,4,0.628489727445,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1066329')",147,3898158.75,4,0.686811866464,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3255786,"('nist', '1066719')",147,3898158.75,3,0.605632953131,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1148030')",147,3756245,3,0.518861560473,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1066325')",147,3756245,3,0.625734384702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1148029')",147,3756245,3,0.517463250493,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1066328')",147,3756245,3,0.650331121332,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1227957')",147,3756245,5,0.556823094297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1066326')",147,3756245,3,0.628855471827,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1227952')",147,3756245,3,0.532185698957,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1073641')",147,3756245,3,0.531863580646,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1148026')",147,3756245,3,0.510022027402,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1148031')",147,3756245,3,0.519528432624,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1148027')",147,3756245,3,0.511951714655,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1227956')",147,3756245,5,0.573265438323,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1227953')",147,3756245,4,0.532655440176,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('mona', 'SM817901')",147,3756245,3,0.512713029728,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1227958')",147,3756245,5,0.527731694067,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1066327')",147,3756245,3,0.633488551385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1148028')",147,3756245,3,0.514325278877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1227955')",147,3756245,5,0.55972387951,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1227954')",147,3756245,4,0.549389978445,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3461631,"('nist', '1066329')",147,3756245,3,0.517122108427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1148030')",147,6061918,3,0.610968991748,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1066325')",147,6061918,4,0.759538402972,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1148029')",147,6061918,3,0.608422243376,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1066328')",147,6061918,4,0.836627284741,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1073640')",147,6061918,3,0.84849645452,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1227957')",147,6061918,5,0.620495730353,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1066326')",147,6061918,4,0.787743504855,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1227952')",147,6061918,3,0.621391238671,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1073668')",147,6061918,3,0.512487989518,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1073641')",147,6061918,4,0.713254206831,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1148032')",147,6061918,4,0.553087198406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1148026')",147,6061918,3,0.600256638214,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1148031')",147,6061918,3,0.614054356613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1148027')",147,6061918,3,0.602167610399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1227956')",147,6061918,5,0.635531928169,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1066330')",147,6061918,4,0.607326049216,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1066324')",147,6061918,3,0.719585539937,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1073638')",147,6061918,3,0.719466168903,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1227953')",147,6061918,4,0.616060562808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1066720')",147,6061918,4,0.559329158641,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1227959')",147,6061918,5,0.540312134875,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('mona', 'SM817901')",147,6061918,3,0.604024904025,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1227958')",147,6061918,5,0.587705765873,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1066327')",147,6061918,4,0.798588529801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1148028')",147,6061918,3,0.604582891471,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1227955')",147,6061918,5,0.64429551239,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1073639')",147,6061918,3,0.755371028326,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1227954')",147,6061918,4,0.644255791219,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1066329')",147,6061918,4,0.710415938754,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1066719')",147,6061918,3,0.658253291436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579515,"('nist', '1173364')",147,6061918,3,0.511551247607,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1148030')",147,2850460,3,0.602503114239,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1066325')",147,2850460,4,0.741092033852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1148029')",147,2850460,3,0.601464253056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1066328')",147,2850460,4,0.811076982872,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1073640')",147,2850460,3,0.814179642637,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1227957')",147,2850460,5,0.632285028294,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1066326')",147,2850460,4,0.766088561225,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1227952')",147,2850460,3,0.612200350516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1073641')",147,2850460,4,0.70592178815,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1148032')",147,2850460,4,0.555883705578,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1148026')",147,2850460,3,0.594003806315,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1148031')",147,2850460,3,0.602570290172,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1148027')",147,2850460,3,0.595957639364,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1227956')",147,2850460,5,0.647012495026,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1066330')",147,2850460,4,0.602125770443,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1066324')",147,2850460,3,0.704641474633,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1073638')",147,2850460,3,0.698983490173,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1227953')",147,2850460,4,0.612484725565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1066720')",147,2850460,4,0.540918004643,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1227959')",147,2850460,5,0.551441317484,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('mona', 'SM817901')",147,2850460,3,0.5959725957,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1227958')",147,2850460,5,0.599442162608,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1066327')",147,2850460,4,0.775978555859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1148028')",147,2850460,3,0.598346919832,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1227955')",147,2850460,5,0.65169591127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1073639')",147,2850460,3,0.737625030488,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1227954')",147,2850460,4,0.632342060666,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1066329')",147,2850460,4,0.699328741936,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1066719')",147,2850460,3,0.607655171565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1430654,"('nist', '1173364')",147,2850460,3,0.500721026046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1148030')",147,5037288,3,0.63745110136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1148033')",147,5037288,4,0.500387472532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1066325')",147,5037288,3,0.760392777191,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1148029')",147,5037288,3,0.635505040101,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1066328')",147,5037288,3,0.793790268667,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1227957')",147,5037288,5,0.643025074616,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1066326')",147,5037288,3,0.77996550253,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1227952')",147,5037288,3,0.647395376431,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1073641')",147,5037288,3,0.626404567376,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1148032')",147,5037288,4,0.581398528053,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1148026')",147,5037288,3,0.627589946073,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1148031')",147,5037288,3,0.639383803643,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1148027')",147,5037288,3,0.629511159017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1227956')",147,5037288,5,0.65835880601,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1227953')",147,5037288,4,0.643518697413,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1227959')",147,5037288,5,0.559372073201,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('mona', 'SM817901')",147,5037288,3,0.630515591969,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1227958')",147,5037288,5,0.609038829904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1066327')",147,5037288,3,0.778518282629,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1148028')",147,5037288,3,0.631906725861,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1227955')",147,5037288,5,0.665976025738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1227954')",147,5037288,4,0.670676809292,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1066329')",147,5037288,3,0.614688654365,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5222392,"('nist', '1173364')",147,5037288,3,0.531485098857,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1148030')",147,3601222,3,0.593622406936,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1066325')",147,3601222,4,0.737338281055,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1148029')",147,3601222,3,0.591600886341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1066328')",147,3601222,4,0.814849704924,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1073640')",147,3601222,3,0.818554056252,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1227957')",147,3601222,5,0.616804096384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1066326')",147,3601222,4,0.763784875846,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1227952')",147,3601222,3,0.603199447512,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1073641')",147,3601222,4,0.703947533745,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1148032')",147,3601222,4,0.54301532527,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1148026')",147,3601222,3,0.583581763711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1148031')",147,3601222,3,0.595528770154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1148027')",147,3601222,3,0.585548280763,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1227956')",147,3601222,5,0.631336255981,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1066330')",147,3601222,4,0.600672818344,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1066324')",147,3601222,3,0.698956219423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1073638')",147,3601222,3,0.697754847195,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1227953')",147,3601222,4,0.600190436429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1066720')",147,3601222,4,0.54661497465,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1227959')",147,3601222,5,0.538643111581,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('mona', 'SM817901')",147,3601222,3,0.586813578153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1227958')",147,3601222,5,0.584936193474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1066327')",147,3601222,4,0.777626985545,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1148028')",147,3601222,3,0.587987823873,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1227955')",147,3601222,5,0.640421529764,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1073639')",147,3601222,3,0.733137478948,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1227954')",147,3601222,4,0.623958738147,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1066329')",147,3601222,4,0.699261829404,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2404752,"('nist', '1066719')",147,3601222,3,0.633612220177,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1148030')",147,5595566.5,3,0.601043794043,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1066325')",147,5595566.5,4,0.753508287916,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1148029')",147,5595566.5,3,0.598089248849,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1066328')",147,5595566.5,4,0.824308926497,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1073640')",147,5595566.5,3,0.841136485227,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1227957')",147,5595566.5,5,0.620111764923,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1066326')",147,5595566.5,4,0.782618083041,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1227952')",147,5595566.5,3,0.611740814072,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1073668')",147,5595566.5,3,0.515705739476,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1073641')",147,5595566.5,4,0.704523680905,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1148032')",147,5595566.5,4,0.54752760498,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1148026')",147,5595566.5,3,0.589720874481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1148031')",147,5595566.5,3,0.604830311157,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1148027')",147,5595566.5,3,0.591631067717,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1227956')",147,5595566.5,5,0.634880391066,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1066330')",147,5595566.5,4,0.600700674309,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1066324')",147,5595566.5,3,0.711019522098,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1073638')",147,5595566.5,3,0.713825999123,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1227953')",147,5595566.5,4,0.604765171888,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1066720')",147,5595566.5,4,0.548682592984,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1227959')",147,5595566.5,5,0.541637354416,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('mona', 'SM817901')",147,5595566.5,3,0.593979609289,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1227958')",147,5595566.5,5,0.587875062272,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1066327')",147,5595566.5,4,0.783769835195,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1148028')",147,5595566.5,3,0.594036969033,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1227955')",147,5595566.5,5,0.644986426216,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1073639')",147,5595566.5,3,0.745489184332,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1227954')",147,5595566.5,4,0.633748053346,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1066329')",147,5595566.5,4,0.701951608572,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1066719')",147,5595566.5,3,0.651529159261,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4149979,"('nist', '1173364')",147,5595566.5,3,0.502873073565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1148030')",147,6135959,3,0.502356467156,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1066325')",147,6135959,4,0.594859589743,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1066328')",147,6135959,4,0.674040097908,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1073640')",147,6135959,3,0.698162879664,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1227957')",147,6135959,5,0.537456669046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1066326')",147,6135959,4,0.594632602808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1227952')",147,6135959,3,0.558284768588,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1073641')",147,6135959,4,0.567587697141,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1148031')",147,6135959,3,0.5058451463,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1227956')",147,6135959,4,0.565947771034,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1066324')",147,6135959,3,0.590441649097,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1073638')",147,6135959,3,0.590623414497,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1227953')",147,6135959,4,0.526519379465,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1227958')",147,6135959,5,0.50133742771,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1066327')",147,6135959,4,0.64140561263,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1227955')",147,6135959,4,0.550151758688,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1073639')",147,6135959,3,0.608508922557,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1227954')",147,6135959,4,0.51333213137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1066329')",147,6135959,4,0.566318645601,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3653737,"('nist', '1066719')",147,6135959,3,0.517510091738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1148030')",147,15270509,3,0.602649813634,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1066325')",147,15270509,3,0.73059658379,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1148029')",147,15270509,3,0.598898362793,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1066328')",147,15270509,3,0.776365055619,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1227957')",147,15270509,5,0.618650526526,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1066326')",147,15270509,3,0.752601415228,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1227952')",147,15270509,3,0.615312714297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1073641')",147,15270509,3,0.608810671511,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1148032')",147,15270509,4,0.54143544848,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1148026')",147,15270509,3,0.589965221968,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1148031')",147,15270509,3,0.608020266553,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1148027')",147,15270509,3,0.591915583969,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1227956')",147,15270509,5,0.634363149384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1227953')",147,15270509,4,0.605302674332,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1227959')",147,15270509,5,0.539383254082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('mona', 'SM817901')",147,15270509,3,0.595397021559,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1227958')",147,15270509,5,0.585731711016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1066327')",147,15270509,3,0.757226238102,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1148028')",147,15270509,3,0.59445258325,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1227955')",147,15270509,5,0.645997322092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1227954')",147,15270509,4,0.636833940236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1066329')",147,15270509,4,0.555178089967,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9653324,"('nist', '1173364')",147,15270509,3,0.506382388436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1148030')",147,8738165,3,0.643817083473,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1148033')",147,8738165,4,0.514918743839,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1066325')",147,8738165,3,0.771155408773,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1148029')",147,8738165,3,0.641650009612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1066328')",147,8738165,3,0.800474185691,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1227957')",147,8738165,5,0.670551390406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1066326')",147,8738165,3,0.791292286181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1227952')",147,8738165,3,0.657319222808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1073641')",147,8738165,3,0.631523059387,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1148032')",147,8738165,4,0.591667090376,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1148026')",147,8738165,3,0.633452161509,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1148031')",147,8738165,3,0.646002071296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1148027')",147,8738165,3,0.635419983247,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1227956')",147,8738165,5,0.687685900103,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1227953')",147,8738165,4,0.650038961872,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1227959')",147,8738165,5,0.585657923082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('mona', 'SM817901')",147,8738165,3,0.636685970604,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1227958')",147,8738165,5,0.635704459478,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1066327')",147,8738165,3,0.783559956462,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1148028')",147,8738165,3,0.637854728118,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1227955')",147,8738165,5,0.69976582926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1227954')",147,8738165,4,0.674683474424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1066329')",147,8738165,3,0.6203136573,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.139597,"('nist', '1173364')",147,8738165,3,0.536230163242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1148030')",147,4236179,3,0.566486121758,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1066325')",147,4236179,3,0.680174256294,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1148029')",147,4236179,3,0.564402902994,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1066328')",147,4236179,3,0.702553607794,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1227957')",147,4236179,5,0.585059720583,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1066326')",147,4236179,3,0.681952062662,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1227952')",147,4236179,3,0.5748579293,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1073641')",147,4236179,3,0.559703805459,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1148032')",147,4236179,4,0.533600199422,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1148026')",147,4236179,3,0.556867149951,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1148031')",147,4236179,3,0.568643832606,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1148027')",147,4236179,3,0.558674927329,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1227956')",147,4236179,5,0.598402405258,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1227953')",147,4236179,4,0.572746227766,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1227959')",147,4236179,5,0.511306771858,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('mona', 'SM817901')",147,4236179,3,0.560034432395,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1227958')",147,4236179,5,0.55513517438,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1066327')",147,4236179,3,0.68421408218,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1148028')",147,4236179,3,0.560914470044,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1227955')",147,4236179,5,0.606218840231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1227954')",147,4236179,4,0.59745224806,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.6098013,"('nist', '1066329')",147,4236179,4,0.533687790781,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1148030')",147,2699786.75,3,0.574976860599,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1066325')",147,2699786.75,3,0.68120455117,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1148029')",147,2699786.75,3,0.573579773838,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1066328')",147,2699786.75,3,0.709041688416,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1227957')",147,2699786.75,6,0.607751692836,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1066326')",147,2699786.75,3,0.685481468719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1227952')",147,2699786.75,3,0.58629209883,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1073641')",147,2699786.75,3,0.572179544094,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1148032')",147,2699786.75,4,0.545034357534,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1148026')",147,2699786.75,3,0.565988699038,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1148031')",147,2699786.75,3,0.575650440117,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1148027')",147,2699786.75,3,0.567931857351,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1227956')",147,2699786.75,5,0.625539472798,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1227953')",147,2699786.75,4,0.585545967634,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1227959')",147,2699786.75,6,0.530571457071,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('mona', 'SM817901')",147,2699786.75,3,0.568539252619,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1227958')",147,2699786.75,6,0.577675795119,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1066327')",147,2699786.75,3,0.69234471882,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1148028')",147,2699786.75,3,0.570322286354,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1227955')",147,2699786.75,5,0.622468071881,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1227954')",147,2699786.75,4,0.604763579251,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1066329')",147,2699786.75,4,0.538554341455,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1173363')",147,2699786.75,3,0.553376486433,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1173363,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.0077511,"('nist', '1173362')",147,2699786.75,3,0.593764319785,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1173362,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1148030')",147,3809576.25,3,0.614866818107,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1066325')",147,3809576.25,4,0.763344564965,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1148029')",147,3809576.25,3,0.61277351185,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1066328')",147,3809576.25,4,0.833640390686,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1073640')",147,3809576.25,3,0.845504807073,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1227957')",147,3809576.25,5,0.622811727245,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1066326')",147,3809576.25,4,0.791120076143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1227952')",147,3809576.25,3,0.622745256101,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1073668')",147,3809576.25,3,0.517202775792,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1073641')",147,3809576.25,4,0.717479170276,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1148032')",147,3809576.25,4,0.56308494138,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1148026')",147,3809576.25,3,0.604730306632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1148031')",147,3809576.25,3,0.616970600994,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1148027')",147,3809576.25,3,0.606679537732,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1227956')",147,3809576.25,5,0.63636391267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1066330')",147,3809576.25,4,0.611886225566,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1066324')",147,3809576.25,3,0.723182420879,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1073638')",147,3809576.25,3,0.721932808196,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1227953')",147,3809576.25,4,0.620705355619,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1066720')",147,3809576.25,4,0.555359303265,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1227959')",147,3809576.25,5,0.543130891129,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('mona', 'SM817901')",147,3809576.25,3,0.607951921689,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1227958')",147,3809576.25,5,0.590638269152,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1066327')",147,3809576.25,4,0.79502382023,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1148028')",147,3809576.25,3,0.609103727606,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1227955')",147,3809576.25,5,0.642413174212,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1073639')",147,3809576.25,3,0.757147908565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1227954')",147,3809576.25,4,0.649368967099,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1066329')",147,3809576.25,4,0.713159306738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1066719')",147,3809576.25,3,0.64319665874,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8647395,"('nist', '1173364')",147,3809576.25,3,0.512725484754,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1148030')",147,3418604.5,3,0.606037982743,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1066325')",147,3418604.5,3,0.726334130779,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1148029')",147,3418604.5,3,0.604420441511,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1066328')",147,3418604.5,3,0.748476267212,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1227957')",147,3418604.5,6,0.625631162162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1066326')",147,3418604.5,3,0.735397229732,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1227952')",147,3418604.5,3,0.61542562494,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1073641')",147,3418604.5,3,0.593199428968,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1148032')",147,3418604.5,4,0.558554362449,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1148026')",147,3418604.5,3,0.597031917951,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1148031')",147,3418604.5,3,0.607430531446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1148027')",147,3418604.5,3,0.598855406131,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1227956')",147,3418604.5,5,0.637748558361,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1227953')",147,3418604.5,4,0.613544907566,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1227959')",147,3418604.5,6,0.543895081912,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('mona', 'SM817901')",147,3418604.5,3,0.599514053363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1227958')",147,3418604.5,6,0.594804912055,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1066327')",147,3418604.5,3,0.733283580145,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1148028')",147,3418604.5,3,0.601117820259,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1227955')",147,3418604.5,5,0.644959870413,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1227954')",147,3418604.5,4,0.63811535489,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1066329')",147,3418604.5,3,0.581752841958,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.224827,"('nist', '1173364')",147,3418604.5,3,0.504632602373,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1148030')",147,12563937,3,0.61574662792,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1066325')",147,12563937,4,0.776936993003,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1148029')",147,12563937,3,0.61217303819,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1066328')",147,12563937,4,0.845617780036,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1073640')",147,12563937,3,0.87225540242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1227957')",147,12563937,4,0.640250266001,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1066326')",147,12563937,4,0.808773381756,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1227952')",147,12563937,3,0.631532828019,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1073668')",147,12563937,3,0.535958168612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1073641')",147,12563937,4,0.723192800273,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1148032')",147,12563937,4,0.560815729408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1148026')",147,12563937,3,0.60317537834,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1148031')",147,12563937,3,0.620624375493,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1148027')",147,12563937,3,0.605175599181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1227956')",147,12563937,4,0.660466355802,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1066330')",147,12563937,4,0.616258989433,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1066324')",147,12563937,3,0.731032758626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1073638')",147,12563937,3,0.73609527448,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1227953')",147,12563937,4,0.618975739811,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1066720')",147,12563937,4,0.557457485,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1227959')",147,12563937,4,0.557506779981,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('mona', 'SM817901')",147,12563937,3,0.60827040711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1227958')",147,12563937,4,0.606117629065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1066327')",147,12563937,4,0.801513334858,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1148028')",147,12563937,3,0.607714289114,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1227955')",147,12563937,4,0.676566815853,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1073639')",147,12563937,3,0.768378656058,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1227954')",147,12563937,4,0.647113268664,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1066329')",147,12563937,4,0.720949438378,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1066719')",147,12563937,3,0.67076420163,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4010335,"('nist', '1173364')",147,12563937,3,0.515798908079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1148030')",147,1510141.875,3,0.543168878733,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1066325')",147,1510141.875,4,0.633004339591,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1148029')",147,1510141.875,3,0.541464663187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1066328')",147,1510141.875,4,0.723996613869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1073640')",147,1510141.875,3,0.735126746209,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1227957')",147,1510141.875,4,0.561744771873,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1066326')",147,1510141.875,4,0.635803298318,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1227952')",147,1510141.875,3,0.58809498588,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1073641')",147,1510141.875,4,0.613152622319,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1148032')",147,1510141.875,4,0.50356400194,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1148026')",147,1510141.875,3,0.535196747023,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1148031')",147,1510141.875,3,0.54504806822,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1148027')",147,1510141.875,3,0.536662916395,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1227956')",147,1510141.875,4,0.575597312354,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1066330')",147,1510141.875,4,0.523698850345,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1066324')",147,1510141.875,3,0.636766277559,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1073638')",147,1510141.875,3,0.636045363499,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1227953')",147,1510141.875,4,0.534408794837,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('mona', 'SM817901')",147,1510141.875,3,0.53748477374,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1227958')",147,1510141.875,4,0.5323400225,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1066327')",147,1510141.875,4,0.691317337096,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1148028')",147,1510141.875,3,0.53848006907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1227955')",147,1510141.875,4,0.582564377431,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1073639')",147,1510141.875,3,0.646483185535,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1227954')",147,1510141.875,4,0.575574991121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1066329')",147,1510141.875,4,0.611424980966,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.980154,"('nist', '1066719')",147,1510141.875,3,0.554417740254,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1148030')",147,3990938.5,3,0.62094725808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1066325')",147,3990938.5,4,0.765701971107,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1148029')",147,3990938.5,3,0.619545320298,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1066328')",147,3990938.5,4,0.838403213186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1073640')",147,3990938.5,3,0.844185504131,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1227957')",147,3990938.5,4,0.6543277699,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1066326')",147,3990938.5,4,0.792188002135,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1227952')",147,3990938.5,3,0.633281335374,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1073668')",147,3990938.5,3,0.514887348249,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1073641')",147,3990938.5,4,0.728561795494,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1148032')",147,3990938.5,4,0.571693153222,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1148026')",147,3990938.5,3,0.611629091764,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1148031')",147,3990938.5,3,0.621620685748,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1148027')",147,3990938.5,3,0.613657608289,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1227956')",147,3990938.5,4,0.672092837713,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1066330')",147,3990938.5,4,0.621564154617,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1066324')",147,3990938.5,3,0.727741867997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1073638')",147,3990938.5,3,0.72335871576,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1227953')",147,3990938.5,4,0.630939988829,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1066720')",147,3990938.5,4,0.558450982894,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1227959')",147,3990938.5,4,0.569804559973,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('mona', 'SM817901')",147,3990938.5,3,0.614098392927,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1227958')",147,3990938.5,4,0.619979480201,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1066327')",147,3990938.5,4,0.801051878171,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1148028')",147,3990938.5,3,0.616150829106,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1227955')",147,3990938.5,4,0.673119246935,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1073639')",147,3990938.5,3,0.762111411978,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1227954')",147,3990938.5,4,0.651694049322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1066329')",147,3990938.5,4,0.722260525,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1066719')",147,3990938.5,3,0.633420599086,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9880159,"('nist', '1173364')",147,3990938.5,3,0.516510226934,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1148030')",147,7185519.5,3,0.620913013915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1066325')",147,7185519.5,3,0.743870398003,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1148029')",147,7185519.5,3,0.619047790895,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1066328')",147,7185519.5,3,0.777951138025,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1227957')",147,7185519.5,4,0.651975482668,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1066326')",147,7185519.5,3,0.763949215477,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1227952')",147,7185519.5,3,0.632788600095,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1073641')",147,7185519.5,3,0.625143724395,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1148032')",147,7185519.5,4,0.572280954995,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1148026')",147,7185519.5,3,0.610671424109,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1148031')",147,7185519.5,3,0.622391336103,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1148027')",147,7185519.5,3,0.612771044366,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1227956')",147,7185519.5,4,0.669713602369,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1227953')",147,7185519.5,4,0.628940760922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1227959')",147,7185519.5,4,0.567957367397,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('mona', 'SM817901')",147,7185519.5,3,0.613800327287,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1227958')",147,7185519.5,4,0.617803013319,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1066327')",147,7185519.5,3,0.760528596348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1148028')",147,7185519.5,3,0.61536714872,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1227955')",147,7185519.5,4,0.67629329405,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1227954')",147,7185519.5,4,0.651327311982,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1066329')",147,7185519.5,3,0.610784173852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9901331,"('nist', '1173364')",147,7185519.5,3,0.517099383778,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1148030')",147,6240639.5,3,0.532216978906,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1066325')",147,6240639.5,4,0.672471659576,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1148029')",147,6240639.5,3,0.529294977762,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1066328')",147,6240639.5,4,0.723602534028,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1073640')",147,6240639.5,3,0.750602796545,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1227957')",147,6240639.5,4,0.549424014804,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1066326')",147,6240639.5,4,0.692983918892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1227952')",147,6240639.5,3,0.544827532886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1073641')",147,6240639.5,4,0.614845944573,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1148026')",147,6240639.5,3,0.521798853525,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1148031')",147,6240639.5,3,0.536344567638,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1148027')",147,6240639.5,3,0.523460050033,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1227956')",147,6240639.5,4,0.565854561707,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1066330')",147,6240639.5,4,0.521861199569,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1066324')",147,6240639.5,3,0.627909504226,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1073638')",147,6240639.5,3,0.629004644363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1227953')",147,6240639.5,4,0.539573305346,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('mona', 'SM817901')",147,6240639.5,3,0.526078118028,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1227958')",147,6240639.5,4,0.519366810989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1066327')",147,6240639.5,4,0.687271847874,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1148028')",147,6240639.5,3,0.525633774159,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1227955')",147,6240639.5,4,0.576819553291,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1073639')",147,6240639.5,3,0.662170043751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1227954')",147,6240639.5,4,0.564755380417,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1066329')",147,6240639.5,4,0.612826261253,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.3614079,"('nist', '1066719')",147,6240639.5,3,0.561195219618,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1148030')",147,17944656,3,0.615630487811,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1066325')",147,17944656,4,0.774281657927,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1148029')",147,17944656,3,0.612206147891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1066328')",147,17944656,4,0.844305106458,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1073640')",147,17944656,3,0.868560544424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1227957')",147,17944656,5,0.637714329475,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1066326')",147,17944656,4,0.805350816339,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1227952')",147,17944656,3,0.628341378072,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1073668')",147,17944656,3,0.531940902181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1073641')",147,17944656,4,0.720193244804,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1148032')",147,17944656,4,0.559474888969,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1148026')",147,17944656,3,0.603397545138,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1148031')",147,17944656,3,0.620281738839,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1148027')",147,17944656,3,0.605361108547,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1227956')",147,17944656,5,0.653667679386,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1066330')",147,17944656,4,0.61363768534,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1066324')",147,17944656,3,0.729749672133,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1073638')",147,17944656,3,0.734015329812,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1227953')",147,17944656,4,0.618077367465,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1066720')",147,17944656,4,0.559565929809,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1227959')",147,17944656,5,0.557052574274,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('mona', 'SM817901')",147,17944656,3,0.608273613578,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1227958')",147,17944656,5,0.604299139584,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1066327')",147,17944656,4,0.801379387548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1148028')",147,17944656,3,0.607855934453,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1227955')",147,17944656,5,0.665926881647,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1073639')",147,17944656,3,0.766337953165,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1227954')",147,17944656,4,0.64810960467,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1066329')",147,17944656,4,0.718095416546,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1066719')",147,17944656,3,0.670936993941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9579292,"('nist', '1173364')",147,17944656,3,0.515610046693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1148030')",147,11563397,3,0.635685488228,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1066325')",147,11563397,4,0.7899852611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1148029')",147,11563397,3,0.632845176582,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1066328')",147,11563397,4,0.868886606322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1073640')",147,11563397,3,0.887674214078,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1227957')",147,11563397,6,0.638509314863,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1066326')",147,11563397,4,0.819993713503,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1227952')",147,11563397,3,0.645805656303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1073668')",147,11563397,3,0.532532797289,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1073641')",147,11563397,4,0.741293963642,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1148032')",147,11563397,4,0.573831790494,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1148026')",147,11563397,3,0.624156214514,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1148031')",147,11563397,3,0.639258260348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1148027')",147,11563397,3,0.626174575106,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1227956')",147,11563397,5,0.663359253856,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1066330')",147,11563397,4,0.630496016492,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1066324')",147,11563397,3,0.749180958799,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1073638')",147,11563397,3,0.749225848781,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1227953')",147,11563397,4,0.639647657806,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1066720')",147,11563397,4,0.580996503609,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1227959')",147,11563397,6,0.555501623418,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('mona', 'SM817901')",147,11563397,3,0.628382328538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1227958')",147,11563397,6,0.606043481468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1066327')",147,11563397,4,0.828490717497,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1148028')",147,11563397,3,0.628744597327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1227955')",147,11563397,5,0.671586581131,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1073639')",147,11563397,3,0.788416176341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1227954')",147,11563397,4,0.671183968722,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1066329')",147,11563397,4,0.738218463363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1066719')",147,11563397,3,0.685598174439,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1173363')",147,11563397,3,0.618723821024,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173363,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1320251,"('nist', '1173364')",147,11563397,4,0.507691108089,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1148030')",147,4617131,3,0.633984513731,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1066325')",147,4617131,4,0.781641169223,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1148029')",147,4617131,3,0.632479809305,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1066328')",147,4617131,4,0.855964667591,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1073640')",147,4617131,3,0.866272693057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1227957')",147,4617131,6,0.649717540518,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1066326')",147,4617131,4,0.809117576101,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1227952')",147,4617131,3,0.641455050451,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1073668')",147,4617131,3,0.522385185827,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1073641')",147,4617131,4,0.742692090779,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1148032')",147,4617131,4,0.581196095873,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1148026')",147,4617131,3,0.624386463231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1148031')",147,4617131,3,0.634884391807,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1148027')",147,4617131,3,0.626453136867,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1227956')",147,4617131,5,0.659696213278,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1066330')",147,4617131,4,0.6322702233,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1066324')",147,4617131,3,0.743177026592,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1073638')",147,4617131,3,0.738598700475,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1227953')",147,4617131,4,0.641134539449,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1066720')",147,4617131,4,0.569946503514,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1227959')",147,4617131,6,0.573921460144,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('mona', 'SM817901')",147,4617131,3,0.626941088714,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1227958')",147,4617131,6,0.616149447256,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1066327')",147,4617131,4,0.817706443969,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1148028')",147,4617131,3,0.628998465653,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1227955')",147,4617131,5,0.665197418983,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1073639')",147,4617131,3,0.780507238647,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1227954')",147,4617131,4,0.666812428288,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1066329')",147,4617131,4,0.736130958828,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1066719')",147,4617131,3,0.64771196813,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5077771,"('nist', '1173364')",147,4617131,3,0.528001360746,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1148030')",147,2973325,4,0.589006173488,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1073664')",147,2973325,3,0.517045875382,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073664,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1073665')",147,2973325,3,0.53144692592,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073665,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066716')",147,2973325,3,0.597929473773,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066716,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066715')",147,2973325,3,0.599429389175,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066715,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066325')",147,2973325,4,0.742966560691,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1148029')",147,2973325,4,0.586126141256,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066328')",147,2973325,4,0.807596218242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066718')",147,2973325,3,0.596913206698,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066718,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1073640')",147,2973325,3,0.819264752166,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1227957')",147,2973325,7,0.584219136534,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066326')",147,2973325,4,0.768998618593,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1227952')",147,2973325,4,0.607509380039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1073641')",147,2973325,4,0.695285953477,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1148032')",147,2973325,5,0.54491461706,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1148026')",147,2973325,4,0.574656841066,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1148031')",147,2973325,4,0.59141031294,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1148027')",147,2973325,4,0.577634444902,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1227956')",147,2973325,6,0.612590858293,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066330')",147,2973325,4,0.59156011935,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066324')",147,2973325,3,0.704863085523,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1073638')",147,2973325,3,0.70012665625,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1227953')",147,2973325,5,0.595482515446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066720')",147,2973325,5,0.533289954086,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1073666')",147,2973325,3,0.532880413995,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073666,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1227959')",147,2973325,7,0.510019981294,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('mona', 'SM817901')",147,2973325,4,0.583030586045,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1227958')",147,2973325,7,0.554382695682,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066327')",147,2973325,4,0.772622058474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1148028')",147,2973325,4,0.581678903214,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1227955')",147,2973325,6,0.619731103359,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1073639')",147,2973325,3,0.738481972907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1227954')",147,2973325,5,0.618012860801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066717')",147,2973325,3,0.59852181972,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066717,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066329')",147,2973325,5,0.680923096728,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1066719')",147,2973325,4,0.577017602198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1173363')",147,2973325,3,0.602057643637,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173363,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7607279,"('nist', '1173362')",147,2973325,3,0.608848697448,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173362,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1148030')",147,2984044.5,3,0.593196019736,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1066325')",147,2984044.5,4,0.732740392718,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1148029')",147,2984044.5,3,0.591726145419,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1066328')",147,2984044.5,4,0.802104816615,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1073640')",147,2984044.5,3,0.806309697437,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1227957')",147,2984044.5,4,0.632623745336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1066326')",147,2984044.5,4,0.758045873814,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1073641')",147,2984044.5,4,0.693214810018,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1148032')",147,2984044.5,4,0.545485001781,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1148026')",147,2984044.5,3,0.584259303612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1148031')",147,2984044.5,3,0.594156225297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1148027')",147,2984044.5,3,0.586140585614,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1227956')",147,2984044.5,4,0.645332589172,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1066330')",147,2984044.5,4,0.591686094932,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1066324')",147,2984044.5,3,0.695369140184,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1073638')",147,2984044.5,3,0.691899423076,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1227953')",147,2984044.5,3,0.596521936504,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1066720')",147,2984044.5,4,0.536644747356,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1227959')",147,2984044.5,4,0.542634243029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('mona', 'SM817901')",147,2984044.5,3,0.58670370577,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1227958')",147,2984044.5,4,0.593964370412,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1066327')",147,2984044.5,4,0.76677723531,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1148028')",147,2984044.5,3,0.588458766884,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1227955')",147,2984044.5,4,0.630016714025,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1073639')",147,2984044.5,3,0.726911110077,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1227954')",147,2984044.5,3,0.613637546423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1066329')",147,2984044.5,4,0.688213487184,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1066719')",147,2984044.5,3,0.611776021836,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9905751,"('nist', '1173363')",147,2984044.5,3,0.577518475819,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173363,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1148030')",147,9217565,3,0.630968611982,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1066325')",147,9217565,4,0.785173682101,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1148029')",147,9217565,3,0.628103548627,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1066328')",147,9217565,4,0.866679832563,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1073640')",147,9217565,3,0.882740133192,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1227957')",147,9217565,5,0.642060975033,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1066326')",147,9217565,4,0.815031070444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1227952')",147,9217565,3,0.640194473301,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1073668')",147,9217565,3,0.530609620612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1073641')",147,9217565,4,0.740864529128,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1148032')",147,9217565,4,0.569840667675,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1148026')",147,9217565,3,0.619340887641,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1148031')",147,9217565,3,0.634532737985,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1148027')",147,9217565,3,0.621382425266,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1227956')",147,9217565,5,0.656155992259,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1066330')",147,9217565,4,0.63044238252,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1066324')",147,9217565,3,0.744414052457,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1073638')",147,9217565,3,0.744906821626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1227953')",147,9217565,4,0.634913955585,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1066720')",147,9217565,4,0.577882307768,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1227959')",147,9217565,5,0.559643404853,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('mona', 'SM817901')",147,9217565,3,0.623630057759,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1227958')",147,9217565,5,0.608409103763,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1066327')",147,9217565,4,0.82622087263,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1148028')",147,9217565,3,0.623973527017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1227955')",147,9217565,5,0.663630498341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1073639')",147,9217565,3,0.783733771792,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1227954')",147,9217565,4,0.667406806018,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1066329')",147,9217565,4,0.737662477691,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1066719')",147,9217565,3,0.683570041797,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9303905,"('nist', '1173364')",147,9217565,3,0.528651725659,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1148030')",147,5038230.5,3,0.616898854642,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1066325')",147,5038230.5,4,0.768727140715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1148029')",147,5038230.5,3,0.614454367087,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1066328')",147,5038230.5,4,0.836670276225,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1073640')",147,5038230.5,3,0.851226088363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1227957')",147,5038230.5,6,0.635158488891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1066326')",147,5038230.5,4,0.797302224146,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1227952')",147,5038230.5,3,0.627865376876,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1073668')",147,5038230.5,3,0.524710743608,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1073641')",147,5038230.5,4,0.715827659946,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1148032')",147,5038230.5,4,0.56420559944,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1148026')",147,5038230.5,3,0.60636569113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1148031')",147,5038230.5,3,0.619721418257,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1148027')",147,5038230.5,3,0.608264580096,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1227956')",147,5038230.5,5,0.65051696367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1066330')",147,5038230.5,4,0.61080505983,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1066324')",147,5038230.5,3,0.726922481679,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1073638')",147,5038230.5,3,0.727584607791,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1227953')",147,5038230.5,4,0.621753300806,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1066720')",147,5038230.5,4,0.556868794487,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1227959')",147,5038230.5,6,0.553404713998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('mona', 'SM817901')",147,5038230.5,3,0.609928076835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1227958')",147,5038230.5,6,0.604356661198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1066327')",147,5038230.5,4,0.797096002323,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1148028')",147,5038230.5,3,0.610634216997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1227955')",147,5038230.5,5,0.660420457117,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1073639')",147,5038230.5,3,0.759536462322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1227954')",147,5038230.5,4,0.648704404838,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1066329')",147,5038230.5,4,0.712665962188,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1066719')",147,5038230.5,3,0.652353875989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1036029,"('nist', '1173364')",147,5038230.5,3,0.514866048473,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1148030')",147,10124507,3,0.634194652016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1066325')",147,10124507,3,0.764346148624,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1148029')",147,10124507,3,0.631291706251,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1066328')",147,10124507,3,0.801360327799,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1227957')",147,10124507,5,0.637075624963,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1066326')",147,10124507,3,0.786606501689,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1227952')",147,10124507,3,0.645564979904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1073641')",147,10124507,3,0.631862469529,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1148032')",147,10124507,4,0.575445083275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1148026')",147,10124507,3,0.622652867619,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1148031')",147,10124507,3,0.637884229818,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1148027')",147,10124507,3,0.624643238655,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1227956')",147,10124507,5,0.653217830771,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1227953')",147,10124507,4,0.637765554771,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1227959')",147,10124507,5,0.554574328086,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('mona', 'SM817901')",147,10124507,3,0.626903431741,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1227958')",147,10124507,5,0.603276727132,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1066327')",147,10124507,3,0.782624150835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1148028')",147,10124507,3,0.627170331843,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1227955')",147,10124507,5,0.662984667636,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1227954')",147,10124507,4,0.667712077207,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1066329')",147,10124507,3,0.621424566562,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.2794552,"('nist', '1173364')",147,10124507,3,0.530341500627,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1148030')",147,7070419.5,3,0.618348575563,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1066325')",147,7070419.5,3,0.741840777251,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1148029')",147,7070419.5,3,0.615821932411,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1066328')",147,7070419.5,3,0.775569059748,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1227957')",147,7070419.5,5,0.630668275523,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1066326')",147,7070419.5,3,0.762507781492,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1227952')",147,7070419.5,3,0.629515093293,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1073641')",147,7070419.5,3,0.607738803147,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1148032')",147,7070419.5,4,0.56225468886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1148026')",147,7070419.5,3,0.607846193758,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1148031')",147,7070419.5,3,0.621460700031,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1148027')",147,7070419.5,3,0.609691866037,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1227956')",147,7070419.5,5,0.645925999426,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1227953')",147,7070419.5,4,0.623299393607,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1227959')",147,7070419.5,5,0.549417026502,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('mona', 'SM817901')",147,7070419.5,3,0.61146202026,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1227958')",147,7070419.5,5,0.597405864979,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1066327')",147,7070419.5,3,0.759019375861,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1148028')",147,7070419.5,3,0.612020047816,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1227955')",147,7070419.5,5,0.655211689623,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1227954')",147,7070419.5,4,0.651611966776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1066329')",147,7070419.5,3,0.598093394041,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.4541177,"('nist', '1173364')",147,7070419.5,3,0.516614563616,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1148030')",147,4351790.5,3,0.593160157724,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1066325')",147,4351790.5,4,0.738848613176,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1148029')",147,4351790.5,3,0.590972043246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1066328')",147,4351790.5,4,0.81456683103,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1073640')",147,4351790.5,3,0.815448199739,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1227957')",147,4351790.5,5,0.609800378798,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1066326')",147,4351790.5,4,0.765087044773,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1227952')",147,4351790.5,3,0.600945269848,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1073668')",147,4351790.5,3,0.507698783864,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1073641')",147,4351790.5,4,0.702459577117,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1148032')",147,4351790.5,4,0.544786160226,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1148026')",147,4351790.5,3,0.582966129693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1148031')",147,4351790.5,3,0.595331096408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1148027')",147,4351790.5,3,0.584894108494,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1227956')",147,4351790.5,5,0.623281346877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1066330')",147,4351790.5,5,0.61166239394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1066324')",147,4351790.5,3,0.699765669883,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1073638')",147,4351790.5,3,0.700544061963,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1227953')",147,4351790.5,4,0.598274113087,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1066720')",147,4351790.5,4,0.545651364433,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1227959')",147,4351790.5,5,0.533750440975,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('mona', 'SM817901')",147,4351790.5,3,0.586346055838,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1227958')",147,4351790.5,5,0.579102977809,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1066327')",147,4351790.5,4,0.776683708749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1148028')",147,4351790.5,3,0.587271502094,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
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[5.6288491,"('nist', '1073639')",147,4351790.5,3,0.73001114949,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
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[5.6288491,"('nist', '1066329')",147,4351790.5,4,0.698629695862,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6288491,"('nist', '1066719')",147,4351790.5,3,0.637331035102,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1148030')",147,15426189,3,0.625010433113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1148033')",147,15426189,4,0.500479854742,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1066325')",147,15426189,3,0.76267843282,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1148029')",147,15426189,3,0.621292643712,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1066328')",147,15426189,3,0.798688006605,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
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[2.9251956,"('nist', '1066326')",147,15426189,3,0.788377728855,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1227952')",147,15426189,3,0.637831350458,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1073641')",147,15426189,3,0.63044886822,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
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[2.9251956,"('nist', '1148026')",147,15426189,3,0.612090100484,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1148031')",147,15426189,3,0.630142615503,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1148027')",147,15426189,3,0.614126867481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1227956')",147,15426189,5,0.64677156968,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1227953')",147,15426189,4,0.626219798042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1227959')",147,15426189,5,0.549401614581,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('mona', 'SM817901')",147,15426189,3,0.617401949848,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1227958')",147,15426189,5,0.596589724996,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1066327')",147,15426189,3,0.776235404965,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1148028')",147,15426189,3,0.616722528936,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1227955')",147,15426189,5,0.659288758482,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1227954')",147,15426189,4,0.657685891652,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1066329')",147,15426189,3,0.621692747392,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9251956,"('nist', '1173364')",147,15426189,3,0.523733391719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1148030')",147,21856694,3,0.620878712938,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1066325')",147,21856694,3,0.758676939524,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1148029')",147,21856694,3,0.616766189801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1066328')",147,21856694,3,0.795911807254,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1227957')",147,21856694,5,0.64915570413,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1066326')",147,21856694,3,0.784715636591,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1227952')",147,21856694,3,0.64028531814,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1073641')",147,21856694,3,0.620091551926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1148032')",147,21856694,4,0.561283697759,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1148026')",147,21856694,3,0.607729029912,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1148031')",147,21856694,3,0.62690533101,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1148027')",147,21856694,3,0.60964179246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1227956')",147,21856694,5,0.668727216732,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1227953')",147,21856694,4,0.623512599235,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1227959')",147,21856694,5,0.566999550565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('mona', 'SM817901')",147,21856694,3,0.613325142639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1227958')",147,21856694,5,0.614476694162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1066327')",147,21856694,3,0.773429607264,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1148028')",147,21856694,3,0.612090572468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1227955')",147,21856694,5,0.687430984812,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1227954')",147,21856694,4,0.652797898555,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1066329')",147,21856694,3,0.613623630065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1005978,"('nist', '1173364')",147,21856694,3,0.521238998477,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1148030')",147,7833746.5,3,0.646946450189,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1148033')",147,7833746.5,4,0.515305152093,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1066325')",147,7833746.5,3,0.77010407321,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1148029')",147,7833746.5,3,0.644924391154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1066328')",147,7833746.5,3,0.800294735325,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1227957')",147,7833746.5,6,0.652780159345,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1066326')",147,7833746.5,3,0.773993308719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1227952')",147,7833746.5,3,0.656340172731,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1073641')",147,7833746.5,3,0.640527843585,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1148032')",147,7833746.5,4,0.604765592575,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1148026')",147,7833746.5,3,0.636623342839,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1148031')",147,7833746.5,3,0.648954184303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1148027')",147,7833746.5,3,0.638658219871,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1227956')",147,7833746.5,5,0.675772249073,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1227953')",147,7833746.5,4,0.652882268242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1227959')",147,7833746.5,6,0.567347890674,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('mona', 'SM817901')",147,7833746.5,3,0.639756572878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1227958')",147,7833746.5,6,0.619399905886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1066327')",147,7833746.5,3,0.780052572379,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1148028')",147,7833746.5,3,0.641204078721,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1227955')",147,7833746.5,5,0.682823778893,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1227954')",147,7833746.5,4,0.68114856741,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1066329')",147,7833746.5,3,0.627692388943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1173363')",147,7833746.5,3,0.630290826193,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173363,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.2758043,"('nist', '1173364')",147,7833746.5,4,0.534441479655,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1148030')",147,4081140.75,3,0.654694006676,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1148033')",147,4081140.75,4,0.518668119368,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1066325')",147,4081140.75,3,0.774750499959,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1148029')",147,4081140.75,3,0.653524900789,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1066328')",147,4081140.75,3,0.808249987611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1227957')",147,4081140.75,6,0.67484598474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1066326')",147,4081140.75,3,0.792594452254,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1227952')",147,4081140.75,3,0.662819820781,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1073641')",147,4081140.75,3,0.646125500215,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1148032')",147,4081140.75,4,0.603643049029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1148026')",147,4081140.75,3,0.645479506022,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1148031')",147,4081140.75,3,0.654850156408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1148027')",147,4081140.75,3,0.647570983926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1227956')",147,4081140.75,5,0.690699493308,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1066330')",147,4081140.75,3,0.503238348106,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1227953')",147,4081140.75,4,0.662481441508,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1227959')",147,4081140.75,6,0.588233168089,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('mona', 'SM817901')",147,4081140.75,3,0.647665715441,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1227958')",147,4081140.75,6,0.641847296954,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1066327')",147,4081140.75,3,0.79440400033,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1148028')",147,4081140.75,3,0.650132710463,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1227955')",147,4081140.75,5,0.697219690338,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1227954')",147,4081140.75,4,0.685775190569,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1066329')",147,4081140.75,3,0.630948658665,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1173363')",147,4081140.75,3,0.634241218248,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173363,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.4718831,"('nist', '1173364')",147,4081140.75,4,0.537862608617,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1148030')",147,4011038.5,3,0.620241443292,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1066325')",147,4011038.5,3,0.74000477279,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1148029')",147,4011038.5,3,0.618412543326,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1066328')",147,4011038.5,3,0.780927282359,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1227957')",147,4011038.5,6,0.64349318901,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1066326')",147,4011038.5,3,0.758487104517,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1227952')",147,4011038.5,3,0.632025267056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1073641')",147,4011038.5,3,0.629109643634,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1148032')",147,4011038.5,4,0.571036356724,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1148026')",147,4011038.5,3,0.609853310928,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1148031')",147,4011038.5,3,0.621530902209,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1148027')",147,4011038.5,3,0.61201917663,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1227956')",147,4011038.5,5,0.673062262476,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1227953')",147,4011038.5,4,0.628751828814,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1227959')",147,4011038.5,6,0.562033121501,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('mona', 'SM817901')",147,4011038.5,3,0.613053158376,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1227958')",147,4011038.5,6,0.610083906313,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1066327')",147,4011038.5,3,0.76424400709,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1148028')",147,4011038.5,3,0.614691537329,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1227955')",147,4011038.5,5,0.674446268963,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1227954')",147,4011038.5,4,0.650542594088,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1066329')",147,4011038.5,3,0.613735418343,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1173363')",147,4011038.5,3,0.600876526279,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173363,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.7240857,"('nist', '1173364')",147,4011038.5,4,0.505176692475,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1148030')",147,2848186,3,0.600794801182,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1066325')",147,2848186,3,0.714739917569,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1148029')",147,2848186,3,0.59901394559,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1066328')",147,2848186,3,0.754295074249,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1227957')",147,2848186,5,0.61571741918,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1066326')",147,2848186,3,0.732199259522,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1227952')",147,2848186,3,0.60628793967,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1073641')",147,2848186,3,0.606781448098,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1148032')",147,2848186,4,0.556053068933,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1148026')",147,2848186,3,0.590630364749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1148031')",147,2848186,3,0.601941762554,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1148027')",147,2848186,3,0.592749919123,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1227956')",147,2848186,4,0.641108869213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1227953')",147,2848186,4,0.606856130467,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1227959')",147,2848186,5,0.53815254749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('mona', 'SM817901')",147,2848186,3,0.593852530064,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1227958')",147,2848186,5,0.585116887083,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1066327')",147,2848186,3,0.738774484887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1148028')",147,2848186,3,0.595363846068,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1227955')",147,2848186,4,0.646610814357,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1227954')",147,2848186,4,0.631289210048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1066329')",147,2848186,3,0.592006632852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1173363')",147,2848186,4,0.562929759749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173363,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9284021,"('nist', '1173362')",147,2848186,3,0.612080275789,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173362,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1148030')",147,6019364.5,3,0.622511719415,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1066325')",147,6019364.5,3,0.75178108638,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1148029')",147,6019364.5,3,0.619863975211,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1066328')",147,6019364.5,3,0.788783998061,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1227957')",147,6019364.5,6,0.635586514796,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1066326')",147,6019364.5,3,0.773933527683,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1227952')",147,6019364.5,3,0.633138578729,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1073641')",147,6019364.5,3,0.631151540915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1148032')",147,6019364.5,4,0.568563482426,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1148026')",147,6019364.5,3,0.611054804545,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1148031')",147,6019364.5,3,0.625558713034,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1148027')",147,6019364.5,3,0.613158046046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1227956')",147,6019364.5,5,0.646424669479,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1227953')",147,6019364.5,4,0.627083946633,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1227959')",147,6019364.5,6,0.552480681507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('mona', 'SM817901')",147,6019364.5,3,0.61516226693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1227958')",147,6019364.5,6,0.60476783087,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1066327')",147,6019364.5,3,0.769099691934,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1148028')",147,6019364.5,3,0.61580625837,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1227955')",147,6019364.5,5,0.656168135021,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1227954')",147,6019364.5,4,0.654337297399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1066329')",147,6019364.5,3,0.618513661159,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6214004,"('nist', '1173364')",147,6019364.5,3,0.520099393915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1148030')",147,17643946,3,0.621299486926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1066325')",147,17643946,3,0.753689117618,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1148029')",147,17643946,3,0.617232308341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1066328')",147,17643946,3,0.801388492487,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1227957')",147,17643946,5,0.618946037974,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1066326')",147,17643946,3,0.776630080787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1227952')",147,17643946,3,0.634623770303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1073641')",147,17643946,3,0.622745849023,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1148032')",147,17643946,4,0.556131449492,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1148026')",147,17643946,3,0.608146932855,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1148031')",147,17643946,3,0.627281571787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1148027')",147,17643946,3,0.610080108127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1227956')",147,17643946,5,0.635914222801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1227953')",147,17643946,4,0.622211391527,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1227959')",147,17643946,5,0.539035293925,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('mona', 'SM817901')",147,17643946,3,0.613838780797,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1227958')",147,17643946,5,0.585869147303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1066327')",147,17643946,3,0.781798089785,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1148028')",147,17643946,3,0.612592648868,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1227955')",147,17643946,5,0.648084760998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1227954')",147,17643946,4,0.656159297495,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1066329')",147,17643946,3,0.615488931301,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.9815735,"('nist', '1173364')",147,17643946,3,0.522725769887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1148030')",147,8355882,3,0.628311550146,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1066325')",147,8355882,3,0.755908394992,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1148029')",147,8355882,3,0.625371560072,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1066328')",147,8355882,3,0.794769615406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1227957')",147,8355882,6,0.639821615367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1066326')",147,8355882,3,0.77746501375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1227952')",147,8355882,3,0.640126140915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1073641')",147,8355882,3,0.622719073856,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1148032')",147,8355882,4,0.569998797349,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1148026')",147,8355882,3,0.616916090089,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1148031')",147,8355882,3,0.632085706827,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1148027')",147,8355882,3,0.61884155094,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1227956')",147,8355882,5,0.662971921532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1227953')",147,8355882,4,0.631578224297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1227959')",147,8355882,6,0.557669328578,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('mona', 'SM817901')",147,8355882,3,0.621091703237,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1227958')",147,8355882,6,0.608063141409,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1066327')",147,8355882,3,0.77688578554,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1148028')",147,8355882,3,0.621268178702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1227955')",147,8355882,5,0.673682721484,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1227954')",147,8355882,4,0.661082132204,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1066329')",147,8355882,3,0.613221152127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.1548885,"('nist', '1173363')",147,8355882,3,0.638184242223,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173363,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1148030')",147,29099046,3,0.580110185056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1066325')",147,29099046,3,0.726484005162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1148029')",147,29099046,3,0.57389872592,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1066328')",147,29099046,3,0.766330970124,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1227957')",147,29099046,5,0.599059175008,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1066326')",147,29099046,3,0.757460588904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1227952')",147,29099046,3,0.596126850178,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1073641')",147,29099046,3,0.587991560405,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1148032')",147,29099046,4,0.517759534571,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1148026')",147,29099046,3,0.564114456561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1148031')",147,29099046,3,0.590314978427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1148027')",147,29099046,3,0.565916091623,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1227956')",147,29099046,5,0.615555631029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1227953')",147,29099046,4,0.577278145458,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1227959')",147,29099046,5,0.524085973039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('mona', 'SM817901')",147,29099046,3,0.572383906729,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1227958')",147,29099046,5,0.567145581246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1066327')",147,29099046,3,0.73869606602,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1148028')",147,29099046,3,0.568345131598,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1227955')",147,29099046,5,0.631916241926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1227954')",147,29099046,4,0.618696167963,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3299279,"('nist', '1066329')",147,29099046,3,0.587806227639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1148030')",147,4610708.5,3,0.601419802917,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1066325')",147,4610708.5,3,0.720527346513,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1148029')",147,4610708.5,3,0.598899100324,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1066328')",147,4610708.5,3,0.764324301929,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1227957')",147,4610708.5,6,0.612230458569,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1066326')",147,4610708.5,3,0.739153409925,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1227952')",147,4610708.5,3,0.612355115567,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1073641')",147,4610708.5,3,0.604063500083,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1148032')",147,4610708.5,4,0.545448409773,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1148026')",147,4610708.5,3,0.59069006257,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1148031')",147,4610708.5,3,0.604401609056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1148027')",147,4610708.5,3,0.592626397909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1227956')",147,4610708.5,5,0.637853418664,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1227953')",147,4610708.5,4,0.606886870014,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1227959')",147,4610708.5,6,0.533288919619,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('mona', 'SM817901')",147,4610708.5,3,0.594483799317,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1227958')",147,4610708.5,6,0.580852885509,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1066327')",147,4610708.5,3,0.748667582327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1148028')",147,4610708.5,3,0.595066677347,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1227955')",147,4610708.5,5,0.647673280907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1227954')",147,4610708.5,4,0.633290031754,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1066329')",147,4610708.5,3,0.592801179774,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5071363,"('nist', '1173364')",147,4610708.5,3,0.503562544784,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1148030')",147,6476230,3,0.615908599116,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1066325')",147,6476230,3,0.739339893109,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1148029')",147,6476230,3,0.61323555693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1066328')",147,6476230,3,0.778219292611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1227957')",147,6476230,5,0.635007363338,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1066326')",147,6476230,3,0.759723512756,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1227952')",147,6476230,3,0.633218153119,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1073641')",147,6476230,3,0.611971054316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1148032')",147,6476230,4,0.560059025265,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1148026')",147,6476230,3,0.604974258757,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1148031')",147,6476230,3,0.619169760516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1148027')",147,6476230,3,0.606890577529,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1227956')",147,6476230,5,0.65431229705,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1227953')",147,6476230,4,0.623445884782,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1227959')",147,6476230,5,0.553303735866,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('mona', 'SM817901')",147,6476230,3,0.608854131901,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1227958')",147,6476230,5,0.601049600661,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1066327')",147,6476230,3,0.761291150187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1148028')",147,6476230,3,0.609296621674,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1227955')",147,6476230,5,0.662695036543,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1227954')",147,6476230,4,0.64758818297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1066329')",147,6476230,3,0.601804319731,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.6816805,"('nist', '1173364')",147,6476230,3,0.515017729046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1148033')",147,5116869,5,0.521522242218,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1066325')",147,5116869,3,0.595506108628,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1066328')",147,5116869,3,0.691094122743,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1227957')",147,5116869,6,0.588731577145,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1066326')",147,5116869,3,0.610038935717,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1073641')",147,5116869,3,0.595714629054,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1148031')",147,5116869,3,0.505062762349,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1227956')",147,5116869,5,0.563790585458,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1227959')",147,5116869,6,0.57308259089,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1227958')",147,5116869,6,0.596244717929,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1066327')",147,5116869,3,0.637860678118,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1227955')",147,5116869,5,0.538487818465,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1227954')",147,5116869,4,0.518855171987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.5763984,"('nist', '1066329')",147,5116869,3,0.574472424878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1148030')",147,16030213,3,0.529071253808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1148033')",147,16030213,4,0.51481977218,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1066325')",147,16030213,3,0.62490024329,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1148029')",147,16030213,3,0.520511408061,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1066328')",147,16030213,3,0.757821691025,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1148034')",147,16030213,5,0.542677044533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148034,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1227957')",147,16030213,5,0.631956114458,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1227960')",147,16030213,5,0.508652491115,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227960,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1066326')",147,16030213,3,0.633798117349,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1227952')",147,16030213,3,0.516417086137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1073641')",147,16030213,3,0.648170130424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1148032')",147,16030213,4,0.569318400787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1148026')",147,16030213,3,0.503778809895,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1148031')",147,16030213,3,0.539168427845,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1148027')",147,16030213,3,0.507399534354,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1227956')",147,16030213,5,0.602245402792,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1227953')",147,16030213,4,0.518004650431,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1227959')",147,16030213,5,0.595596777708,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('mona', 'SM817901')",147,16030213,3,0.518436456408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1227958')",147,16030213,5,0.628930635452,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1066327')",147,16030213,3,0.690795686107,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1148028')",147,16030213,3,0.511813228428,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1227955')",147,16030213,5,0.572486984808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1227954')",147,16030213,4,0.548013893339,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9567223,"('nist', '1066329')",147,16030213,3,0.629966016808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1148033')",147,2605167.5,6,0.516820382417,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1066325')",147,2605167.5,3,0.575971720801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1066328')",147,2605167.5,4,0.638890863629,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1227957')",147,2605167.5,7,0.566214048127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1066326')",147,2605167.5,3,0.591195842464,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1073641')",147,2605167.5,3,0.576677813541,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1227956')",147,2605167.5,6,0.56031516563,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1227959')",147,2605167.5,7,0.562268169509,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1227958')",147,2605167.5,7,0.573029615655,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1066327')",147,2605167.5,3,0.610276468267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1227955')",147,2605167.5,6,0.535698955964,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9974405,"('nist', '1066329')",147,2605167.5,3,0.552344064353,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1148030')",147,4614809,3,0.518011253092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1148033')",147,4614809,4,0.537704284909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1066325')",147,4614809,3,0.624948752474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1148029')",147,4614809,3,0.50921019593,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1066328')",147,4614809,3,0.716194684132,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1148034')",147,4614809,4,0.510204468777,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148034,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1227957')",147,4614809,7,0.580371164497,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1066326')",147,4614809,3,0.640997500081,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1073641')",147,4614809,3,0.616846379574,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1148032')",147,4614809,4,0.52143586253,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1148031')",147,4614809,3,0.52797217835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1227956')",147,4614809,6,0.577804380558,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1227953')",147,4614809,4,0.507539864552,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1227959')",147,4614809,7,0.55245494658,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('mona', 'SM817901')",147,4614809,3,0.508394164722,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1227958')",147,4614809,7,0.57086445424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1066327')",147,4614809,3,0.660066803583,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1148028')",147,4614809,3,0.500167198886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1227955')",147,4614809,6,0.569529154577,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1227954')",147,4614809,4,0.536672010137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.7011978,"('nist', '1066329')",147,4614809,3,0.59354411502,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1148030')",147,5454110,3,0.517793950209,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1148033')",147,5454110,4,0.529938284421,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1066325')",147,5454110,3,0.623773044719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1148029')",147,5454110,3,0.509572662061,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1066328')",147,5454110,3,0.726260053993,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1148034')",147,5454110,4,0.506783513685,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148034,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1227957')",147,5454110,5,0.61309969395,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1227960')",147,5454110,5,0.501123502669,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227960,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1066326')",147,5454110,3,0.638721599916,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1227952')",147,5454110,3,0.505688266253,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1073641')",147,5454110,3,0.616536912212,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1148032')",147,5454110,4,0.514711631894,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1148031')",147,5454110,3,0.527393872901,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1227956')",147,5454110,5,0.587037403158,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1227953')",147,5454110,4,0.509752740015,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1227959')",147,5454110,5,0.582440688428,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('mona', 'SM817901')",147,5454110,3,0.507929292464,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1227958')",147,5454110,5,0.614988467939,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1066327')",147,5454110,3,0.667282121525,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1148028')",147,5454110,3,0.501182948121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1227955')",147,5454110,5,0.559312861211,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1227954')",147,5454110,4,0.538511822558,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8754122,"('nist', '1066329')",147,5454110,3,0.597443958867,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1148033')",147,4009441.5,4,0.507761402197,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066325')",147,4009441.5,4,0.646678103233,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066328')",147,4009441.5,4,0.818976848832,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1073640')",147,4009441.5,3,0.727513352178,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1227957')",147,4009441.5,5,0.59114866385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066326')",147,4009441.5,4,0.694297141607,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066721')",147,4009441.5,3,0.538485411429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066721,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1073668')",147,4009441.5,3,0.534837874159,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1073641')",147,4009441.5,4,0.811040265917,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066331')",147,4009441.5,4,0.615104898331,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066331,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1073643')",147,4009441.5,3,0.628576173495,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073643,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1148031')",147,4009441.5,3,0.50799640112,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1227956')",147,4009441.5,5,0.567206932981,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066330')",147,4009441.5,4,0.724088366042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066324')",147,4009441.5,3,0.624080761436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1073638')",147,4009441.5,3,0.597942438991,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066332')",147,4009441.5,4,0.561514161453,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066332,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066720')",147,4009441.5,4,0.518463902698,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1227959')",147,4009441.5,5,0.558832387838,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1227958')",147,4009441.5,5,0.590174301559,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066327')",147,4009441.5,4,0.726641161319,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1227955')",147,4009441.5,5,0.541271291008,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1073639')",147,4009441.5,3,0.635061359946,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1227954')",147,4009441.5,4,0.52045376461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066329')",147,4009441.5,4,0.804152184367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.0493247,"('nist', '1066719')",147,4009441.5,3,0.524706107986,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1148030')",147,8422543,3,0.522782980762,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1148033')",147,8422543,4,0.52592227214,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1066325')",147,8422543,3,0.634158011475,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1148029')",147,8422543,3,0.515061969779,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1066328')",147,8422543,3,0.738487174299,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1227957')",147,8422543,5,0.619927097942,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1066326')",147,8422543,3,0.649273026794,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1227952')",147,8422543,3,0.511119725725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1073641')",147,8422543,3,0.623583231368,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1148032')",147,8422543,4,0.514888598676,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1148031')",147,8422543,3,0.531732038486,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1148027')",147,8422543,3,0.5028199558,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1227956')",147,8422543,5,0.591781609498,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1227953')",147,8422543,4,0.513799673797,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1227959')",147,8422543,5,0.574376082079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('mona', 'SM817901')",147,8422543,3,0.512953258653,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1227958')",147,8422543,5,0.606808631446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1066327')",147,8422543,3,0.677275447974,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1148028')",147,8422543,3,0.507033483243,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1227955')",147,8422543,5,0.563361368935,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1227954')",147,8422543,4,0.542260124414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3987067,"('nist', '1066329')",147,8422543,3,0.604986582882,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1066325')",147,3691454.5,3,0.587612301449,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1066328')",147,3691454.5,3,0.679353161325,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1227957')",147,3691454.5,6,0.563256793063,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1066326')",147,3691454.5,3,0.601596088917,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1073641')",147,3691454.5,3,0.582464406451,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1227956')",147,3691454.5,6,0.566905344988,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1227959')",147,3691454.5,6,0.522352659385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1227958')",147,3691454.5,6,0.547847153582,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1066327')",147,3691454.5,3,0.629063871439,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1227955')",147,3691454.5,6,0.541583148214,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1227954')",147,3691454.5,4,0.510515723373,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.5750978,"('nist', '1066329')",147,3691454.5,3,0.561717968849,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1148030')",147,13404942,3,0.652178585797,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1148033')",147,13404942,4,0.515033247659,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1066325')",147,13404942,3,0.787053750175,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1148029')",147,13404942,3,0.649681763185,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1066328')",147,13404942,3,0.814909818815,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1227957')",147,13404942,5,0.65950232186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1066326')",147,13404942,3,0.802238512667,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1227952')",147,13404942,3,0.661990648191,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1073641')",147,13404942,3,0.645174288226,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1148032')",147,13404942,4,0.596310484184,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1148026')",147,13404942,3,0.641144488015,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1148031')",147,13404942,3,0.655068943385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1148027')",147,13404942,3,0.643165015552,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1227956')",147,13404942,5,0.674418081091,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1066330')",147,13404942,3,0.503826240187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1227953')",147,13404942,4,0.656449228384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1227959')",147,13404942,5,0.574354505317,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('mona', 'SM817901')",147,13404942,3,0.644856891042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1227958')",147,13404942,5,0.62484215712,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1066327')",147,13404942,3,0.795821936058,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1148028')",147,13404942,3,0.645708620301,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1227955')",147,13404942,5,0.68202426993,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1227954')",147,13404942,4,0.687443129764,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1066329')",147,13404942,3,0.633756079665,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.9598957,"('nist', '1173364')",147,13404942,3,0.544283793967,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1148030')",147,1641855.5,3,0.561873762218,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1066325')",147,1641855.5,3,0.667130927472,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1148029')",147,1641855.5,3,0.560032005485,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1066328')",147,1641855.5,3,0.704022559203,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1227957')",147,1641855.5,6,0.576478053561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1066326')",147,1641855.5,3,0.68274244679,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1227952')",147,1641855.5,3,0.572153900233,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1073641')",147,1641855.5,3,0.55007281562,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1148032')",147,1641855.5,4,0.513290028369,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1148026')",147,1641855.5,3,0.553060249873,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1148031')",147,1641855.5,3,0.563761551514,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1148027')",147,1641855.5,3,0.554725636411,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1227956')",147,1641855.5,5,0.600095791602,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1227953')",147,1641855.5,4,0.569483331956,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1227959')",147,1641855.5,6,0.502749172523,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('mona', 'SM817901')",147,1641855.5,3,0.555745414944,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1227958')",147,1641855.5,6,0.546796535013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1066327')",147,1641855.5,3,0.69251444898,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1148028')",147,1641855.5,3,0.556787069124,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1227955')",147,1641855.5,5,0.609238290451,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1227954')",147,1641855.5,4,0.592259910387,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9928681,"('nist', '1066329')",147,1641855.5,3,0.540497395414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1148030')",147,4042817.25,3,0.610202741697,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1066325')",147,4042817.25,4,0.75813328158,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1148029')",147,4042817.25,3,0.608176433048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1066328')",147,4042817.25,4,0.827564111328,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1073640')",147,4042817.25,3,0.836069453002,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1227957')",147,4042817.25,6,0.623424101225,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1066326')",147,4042817.25,4,0.78541391903,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1227952')",147,4042817.25,3,0.618594921108,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1073668')",147,4042817.25,3,0.516932126154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1073641')",147,4042817.25,4,0.713283039409,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1148032')",147,4042817.25,4,0.560922906018,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1148026')",147,4042817.25,3,0.600211788736,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1148031')",147,4042817.25,3,0.612133576941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1148027')",147,4042817.25,3,0.60214709679,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1227956')",147,4042817.25,5,0.63733936891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1066330')",147,4042817.25,4,0.609347230862,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1066324')",147,4042817.25,3,0.717926729098,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1073638')",147,4042817.25,3,0.717078812451,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1227953')",147,4042817.25,4,0.615840513811,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1066720')",147,4042817.25,4,0.550776018535,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1227959')",147,4042817.25,6,0.543586760867,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('mona', 'SM817901')",147,4042817.25,3,0.603352631974,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1227958')",147,4042817.25,6,0.593352037784,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1066327')",147,4042817.25,4,0.789111531392,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1148028')",147,4042817.25,3,0.604541438936,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1227955')",147,4042817.25,5,0.64468819637,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1073639')",147,4042817.25,3,0.749740655375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1227954')",147,4042817.25,4,0.642094126124,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1066329')",147,4042817.25,4,0.709024617088,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1066719')",147,4042817.25,3,0.637755471151,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.6921628,"('nist', '1173364')",147,4042817.25,3,0.508360911931,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1148030')",147,4178880.5,3,0.620355309142,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1066325')",147,4178880.5,3,0.743105328689,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1148029')",147,4178880.5,3,0.61853887188,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1066328')",147,4178880.5,3,0.769496723458,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1227957')",147,4178880.5,5,0.631835100371,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1066326')",147,4178880.5,3,0.757366051184,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1227952')",147,4178880.5,3,0.629069251701,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1073641')",147,4178880.5,3,0.610702177248,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1148032')",147,4178880.5,4,0.571438929024,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1148026')",147,4178880.5,3,0.610719510665,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1148031')",147,4178880.5,3,0.62197185592,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1148027')",147,4178880.5,3,0.612640622165,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1227956')",147,4178880.5,5,0.646065785593,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1227953')",147,4178880.5,4,0.626745887564,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1227959')",147,4178880.5,5,0.550735827069,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('mona', 'SM817901')",147,4178880.5,3,0.613544268307,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1227958')",147,4178880.5,5,0.599024927659,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1066327')",147,4178880.5,3,0.753413741394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1148028')",147,4178880.5,3,0.615021093261,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1227955')",147,4178880.5,5,0.652959496843,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1227954')",147,4178880.5,4,0.652920340047,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1066329')",147,4178880.5,3,0.598760495724,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[4.8681999,"('nist', '1173364')",147,4178880.5,3,0.516525031502,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1148030')",147,6784272.5,3,0.628937832198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1066325')",147,6784272.5,3,0.753126928787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1148029')",147,6784272.5,3,0.626614922513,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1066328')",147,6784272.5,3,0.786837668274,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1227957')",147,6784272.5,6,0.648325785445,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1066326')",147,6784272.5,3,0.773542093656,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1227952')",147,6784272.5,3,0.639088899759,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1073641')",147,6784272.5,3,0.618760852006,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1148032')",147,6784272.5,4,0.572141339755,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1148026')",147,6784272.5,3,0.618600215808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1148031')",147,6784272.5,3,0.631633662878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1148027')",147,6784272.5,3,0.620490553016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1227956')",147,6784272.5,6,0.666582220232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1227953')",147,6784272.5,4,0.634250627987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1227959')",147,6784272.5,6,0.554966273253,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('mona', 'SM817901')",147,6784272.5,3,0.621994550232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1227958')",147,6784272.5,6,0.606831914311,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1066327')",147,6784272.5,3,0.770592702478,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1148028')",147,6784272.5,3,0.6228695163,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1227955')",147,6784272.5,6,0.679853126419,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1227954')",147,6784272.5,4,0.663257419056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1066329')",147,6784272.5,3,0.608157370535,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[5.3103464,"('nist', '1173364')",147,6784272.5,3,0.525078657689,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1148030')",147,7038868.5,3,0.648692360398,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1148033')",147,7038868.5,4,0.509653780178,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1066325')",147,7038868.5,4,0.801051379605,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1148029')",147,7038868.5,3,0.64670021703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1066328')",147,7038868.5,4,0.87164709886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1073640')",147,7038868.5,3,0.886895279232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1227957')",147,7038868.5,5,0.652987406059,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1066326')",147,7038868.5,4,0.829735733046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1227952')",147,7038868.5,3,0.657430621538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1073668')",147,7038868.5,3,0.540367046723,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1073641')",147,7038868.5,4,0.746268285269,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1148032')",147,7038868.5,4,0.591640359163,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1148026')",147,7038868.5,3,0.6386194669,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1148031')",147,7038868.5,3,0.650663705173,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1148027')",147,7038868.5,3,0.640580803072,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1227956')",147,7038868.5,5,0.667257631356,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1066330')",147,7038868.5,4,0.63590135407,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1066324')",147,7038868.5,3,0.760945230434,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1073638')",147,7038868.5,3,0.758394379849,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1227953')",147,7038868.5,4,0.654659047652,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1066720')",147,7038868.5,4,0.583027794472,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1227959')",147,7038868.5,5,0.568441070129,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('mona', 'SM817901')",147,7038868.5,3,0.641619750932,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1227958')",147,7038868.5,5,0.618822308608,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1066327')",147,7038868.5,4,0.83278565026,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1148028')",147,7038868.5,3,0.6430245449,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1227955')",147,7038868.5,5,0.673168400642,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1073639')",147,7038868.5,3,0.795683574027,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1227954')",147,7038868.5,4,0.684950846448,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1066329')",147,7038868.5,4,0.742259217642,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1066719')",147,7038868.5,3,0.673561926456,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.5111208,"('nist', '1173364')",147,7038868.5,3,0.540803962205,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1148030')",147,1438570.25,3,0.521572929994,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1066325')",147,1438570.25,4,0.655593893264,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1148029')",147,1438570.25,3,0.519847550497,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1066328')",147,1438570.25,4,0.706165977357,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1073640')",147,1438570.25,3,0.714487485167,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1227957')",147,1438570.25,5,0.53468650587,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1066326')",147,1438570.25,4,0.668911401227,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1227952')",147,1438570.25,3,0.527669169184,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1073641')",147,1438570.25,4,0.610352092503,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1148026')",147,1438570.25,3,0.513037660737,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1148031')",147,1438570.25,3,0.523206094113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1148027')",147,1438570.25,3,0.514693644683,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1227956')",147,1438570.25,5,0.545870522246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1066330')",147,1438570.25,4,0.521262810579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1066324')",147,1438570.25,3,0.613646159094,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1073638')",147,1438570.25,3,0.612908719245,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1227953')",147,1438570.25,4,0.529489362549,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('mona', 'SM817901')",147,1438570.25,3,0.515717606036,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1227958')",147,1438570.25,5,0.507498306721,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1066327')",147,1438570.25,4,0.672168118676,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1148028')",147,1438570.25,3,0.516741849738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1227955')",147,1438570.25,5,0.550533968317,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1073639')",147,1438570.25,3,0.640795719134,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1227954')",147,1438570.25,4,0.554127344787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1066329')",147,1438570.25,4,0.606326786141,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.9953234,"('nist', '1066719')",147,1438570.25,3,0.532971797824,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1148030')",147,4825358.5,3,0.602310808447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1148030,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1066325')",147,4825358.5,4,0.751786868361,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1148029')",147,4825358.5,3,0.599902429352,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1148029,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1066328')",147,4825358.5,5,0.798107563814,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1073640')",147,4825358.5,3,0.840419678676,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1227957')",147,4825358.5,6,0.616838819556,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1066326')",147,4825358.5,4,0.779912717529,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1227952')",147,4825358.5,3,0.608978756786,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227952,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1073668')",147,4825358.5,3,0.511296944619,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1073641')",147,4825358.5,4,0.723852926973,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1066331')",147,4825358.5,5,0.501445256541,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066331,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1148032')",147,4825358.5,4,0.551971707828,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1148026')",147,4825358.5,3,0.591189620653,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1148026,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1148031')",147,4825358.5,3,0.604754375952,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1148027')",147,4825358.5,3,0.593313582753,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1148027,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1227956')",147,4825358.5,5,0.631570055865,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1066330')",147,4825358.5,4,0.617397281602,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1066324')",147,4825358.5,3,0.711812756974,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1073638')",147,4825358.5,3,0.712008105277,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1227953')",147,4825358.5,4,0.607001581869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1066720')",147,4825358.5,4,0.552316253166,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1227959')",147,4825358.5,6,0.538607095641,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('mona', 'SM817901')",147,4825358.5,3,0.595083275277,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","SM817901","Cumarin","[[77.0386, 91.0542, 95.0491, 102.0464, 103.0542, 105.0446, 119.0492, 147.0439], [0.198409, 8.362472, 0.387376, 0.15229, 26.710089, 0.114089, 0.36203, 100.0]]",4,147.0441,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C9H6O2",146.036779432,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","[H]C=1C([H])=C([H])C=2C([H])=C([H])C(=O)OC2C1[H]",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1227958')",147,4825358.5,6,0.587322058857,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1066327')",147,4825358.5,5,0.751118509792,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1148028')",147,4825358.5,3,0.595954356974,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1148028,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1227955')",147,4825358.5,5,0.637886667919,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1073639')",147,4825358.5,3,0.749656738741,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1227954')",147,4825358.5,4,0.635341133664,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1066329')",147,4825358.5,5,0.727647012042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1066719')",147,4825358.5,3,0.643487787533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.1496593,"('nist', '1173364')",147,4825358.5,3,0.503047266378,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1173364,"DL-Homocysteine, S-ethyl-",null,4,147.0474,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2S",163.0667,"GGLZPLKKBSSKCX-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","CCSCCC(C(=O)O)N",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1148033')",147,4585013.5,4,0.514932030086,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1148033,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066325')",147,4585013.5,4,0.647074067159,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066325,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066328')",147,4585013.5,4,0.823431737602,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066328,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1073640')",147,4585013.5,3,0.731340244844,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1073640,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1227957')",147,4585013.5,6,0.600804805777,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1227957,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066326')",147,4585013.5,4,0.695780376851,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066326,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066721')",147,4585013.5,3,0.551588953898,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066721,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1073668')",147,4585013.5,3,0.531989255815,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1073668,"trans-2-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1073641')",147,4585013.5,4,0.839241338245,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1073641,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066331')",147,4585013.5,4,0.645149173449,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066331,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1148032')",147,4585013.5,4,0.501705543359,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1148032,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1073643')",147,4585013.5,3,0.661242758488,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1073643,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1148031')",147,4585013.5,3,0.507217987448,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1148031,"trans-2-Hydroxycinnamic acid",null,4,147.0441,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1227956')",147,4585013.5,6,0.578237069612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1227956,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",24,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066330')",147,4585013.5,4,0.753287216944,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066330,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066324')",147,4585013.5,3,0.618786762149,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066324,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1073638')",147,4585013.5,3,0.595896233424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1073638,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066332')",147,4585013.5,4,0.590959796699,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066332,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1227953')",147,4585013.5,4,0.501901514677,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1227953,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066720')",147,4585013.5,4,0.51858899771,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066720,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1227959')",147,4585013.5,6,0.563764583888,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1227959,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1227958')",147,4585013.5,6,0.5946765373,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1227958,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066327')",147,4585013.5,4,0.728458495402,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066327,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1227955')",147,4585013.5,6,0.562286223398,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1227955,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1073639')",147,4585013.5,3,0.636113966278,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1073639,"p-Coumaric acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"NGSWKAQJJWESNS-ZZXKWVIFSA-N","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","C1=CC(=CC=C1C=CC(=O)O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1227954')",147,4585013.5,4,0.530545799029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1227954,"Chromone",null,4,147.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O2",146.036779,"OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","C1=CC=C2C(=C1)C(=O)C=CO2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066329')",147,4585013.5,4,0.830685742461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066329,"trans-3-Hydroxycinnamic acid",null,2,147.0441,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H8O3",164.047344,"KKSDGJDHHZEWEP-SNAWJCMRSA-N","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+","C1=CC(=CC(=C1)O)C=CC(=O)O",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[3.3080609,"('nist', '1066719')",147,4585013.5,3,0.518851561581,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1066719,"Coumarin",null,2,147.0441,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H6O2",146.036779,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","C1=CC=C2C(=C1)C=CC(=O)O2",12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,147,3.29]
[2.7848435,"('nist', '1161955')",197,11185914,4,0.59234613436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1161955,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7848435,"('nist', '1161954')",197,11185914,4,0.59953996632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1161954,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7848435,"('nist', '1161956')",197,11185914,4,0.585351810963,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1161956,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7848435,"('mona', 'PR100413')",197,11185914,3,0.541802645787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","PR100413","1,3-Dimethylurate","[[57.0459, 67.0302, 69.0457, 112.052, 140.047, 142.0621, 152.0461, 169.0726, 197.0674], [5.695726, 3.182075, 2.933534, 10.431181, 8.262098, 12.990021, 2.671813, 43.136886, 100.0]]",4,197.06744,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H6N4O3",194.043990052,"XNSYLGPLANWBHH-UHFFFAOYSA-N","InChI=1S/C7H6N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3","[H]C([H])([H])N1C(=O)C2=NC(=O)N=C2N(C1=O)C([H])([H])[H]",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7780389,"('nist', '1161955')",197,3890844.25,3,0.568762512737,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1161955,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7780389,"('nist', '1161954')",197,3890844.25,3,0.572586639141,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1161954,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7780389,"('nist', '1161956')",197,3890844.25,3,0.566825108787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1161956,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7667477,"('nist', '1161955')",197,15571143,3,0.627207728352,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1161955,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7667477,"('nist', '1161954')",197,15571143,3,0.62979469257,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1161954,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7667477,"('nist', '1161956')",197,15571143,4,0.631760452048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1161956,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7667477,"('nist', '1161957')",197,15571143,4,0.558396864363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1161957,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7638154,"('nist', '1161955')",197,7961773.5,3,0.768443938622,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1161955,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
[2.7638154,"('nist', '1161954')",197,7961773.5,3,0.776169659577,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1161954,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H8N4O3",196.05964,"OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2",9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,197,3.82]
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[5.8237842,"('nist', '1215318')",351,2346024.5,5,0.549836227388,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1215318,"15(S)-15-Methylprostaglandin E1",null,4,351.253,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"OMNFCPCBKCERJP-XBZFKEOQSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1","CCCCCC(C)(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,351,6.13]
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[5.8237842,"('nist', '1222249')",351,2346024.5,24,0.505354852993,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1222249,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,351,6.13]
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[6.1197635,"('nist', '1215318')",351,1821225.5,5,0.619980343516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1215318,"15(S)-15-Methylprostaglandin E1",null,4,351.253,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"OMNFCPCBKCERJP-XBZFKEOQSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1","CCCCCC(C)(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,351,6.13]
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[6.1197635,"('nist', '1222245')",351,1821225.5,3,0.732420472348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222245,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,351,6.13]
[6.1197635,"('nist', '1222245')",351,1821225.5,3,0.732420472348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222245,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4597,"D","GenotypeAN2",-1302131.84108,367496.897427,-3.54324580751,0.0165055202624,"351.2532@6.15",0.166531190678,351,6.15]
[6.1197635,"('nist', '1222249')",351,1821225.5,21,0.52358136136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222249,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,351,6.13]
[6.1197635,"('nist', '1222249')",351,1821225.5,21,0.52358136136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222249,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4597,"D","GenotypeAN2",-1302131.84108,367496.897427,-3.54324580751,0.0165055202624,"351.2532@6.15",0.166531190678,351,6.15]
[6.1197635,"('nist', '1221662')",351,1821225.5,11,0.540564387957,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1221662,"Misoprostol, free acid",null,4,351.253,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"CNWGPXZGIIOYDL-GKNLBBKPSA-N","InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16?,17-,19?,21?/m1/s1","CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,351,6.13]
[6.1197635,"('nist', '1221662')",351,1821225.5,11,0.540564387957,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1221662,"Misoprostol, free acid",null,4,351.253,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"CNWGPXZGIIOYDL-GKNLBBKPSA-N","InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16?,17-,19?,21?/m1/s1","CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4597,"D","GenotypeAN2",-1302131.84108,367496.897427,-3.54324580751,0.0165055202624,"351.2532@6.15",0.166531190678,351,6.15]
[5.8224234,"('nist', '1222248')",351,5097599,3,0.59320578336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222248,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,351,6.13]
[5.8224234,"('nist', '1222248')",351,5097599,3,0.59320578336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222248,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4597,"D","GenotypeAN2",-1302131.84108,367496.897427,-3.54324580751,0.0165055202624,"351.2532@6.15",0.166531190678,351,6.15]
[5.8224234,"('nist', '1215318')",351,5097599,9,0.546127018751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1215318,"15(S)-15-Methylprostaglandin E1",null,4,351.253,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"OMNFCPCBKCERJP-XBZFKEOQSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1","CCCCCC(C)(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,351,6.13]
[5.8224234,"('nist', '1215318')",351,5097599,9,0.546127018751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1215318,"15(S)-15-Methylprostaglandin E1",null,4,351.253,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"OMNFCPCBKCERJP-XBZFKEOQSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1","CCCCCC(C)(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4597,"D","GenotypeAN2",-1302131.84108,367496.897427,-3.54324580751,0.0165055202624,"351.2532@6.15",0.166531190678,351,6.15]
[5.8224234,"('nist', '1222249')",351,5097599,29,0.502406919632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222249,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,351,6.13]
[5.8224234,"('nist', '1222249')",351,5097599,29,0.502406919632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222249,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4597,"D","GenotypeAN2",-1302131.84108,367496.897427,-3.54324580751,0.0165055202624,"351.2532@6.15",0.166531190678,351,6.15]
[2.4971882,"('nist', '1074005')",224,5010834.5,5,0.539184247153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1074005,"N-Acetyl-L-tyrosine",null,2,224.0917,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C11H13NO4",223.084458,"CAHKINHBCWCHCF-JTQLQIEISA-N","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O",11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,224,5.06]
[2.5021655,"('nist', '1074005')",224,3318654.5,4,0.528873977322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1074005,"N-Acetyl-L-tyrosine",null,2,224.0917,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C11H13NO4",223.084458,"CAHKINHBCWCHCF-JTQLQIEISA-N","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O",11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,224,5.06]
[3.8121563,"('nist', '1170071')",336,5819142.5,3,0.774550508801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1170071,"Protopine",null,4,336.123,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C20H19NO5",353.126322,"GPTFURBXHJWNHR-UHFFFAOYSA-N",null,null,3583,"D","GenotypeAN2",3429551.38658,1023888.71133,3.3495353046,0.0203391630214,"336.1211@3.82",0.186016943798,336,3.82]
[3.8121563,"('nist', '1170072')",336,5819142.5,3,0.570231208566,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1170072,"Protopine",null,4,336.123,"positive","[M+H-H2O]+","HCD",33,"Thermo Finnigan Elite Orbitrap",null,"C20H19NO5",353.126322,"GPTFURBXHJWNHR-UHFFFAOYSA-N",null,null,3583,"D","GenotypeAN2",3429551.38658,1023888.71133,3.3495353046,0.0203391630214,"336.1211@3.82",0.186016943798,336,3.82]
[3.8272389,"('nist', '1170071')",336,4720546.5,4,0.746633364747,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1170071,"Protopine",null,4,336.123,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C20H19NO5",353.126322,"GPTFURBXHJWNHR-UHFFFAOYSA-N",null,null,3583,"D","GenotypeAN2",3429551.38658,1023888.71133,3.3495353046,0.0203391630214,"336.1211@3.82",0.186016943798,336,3.82]
[3.8272389,"('nist', '1170072')",336,4720546.5,4,0.621818056975,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1170072,"Protopine",null,4,336.123,"positive","[M+H-H2O]+","HCD",33,"Thermo Finnigan Elite Orbitrap",null,"C20H19NO5",353.126322,"GPTFURBXHJWNHR-UHFFFAOYSA-N",null,null,3583,"D","GenotypeAN2",3429551.38658,1023888.71133,3.3495353046,0.0203391630214,"336.1211@3.82",0.186016943798,336,3.82]
[3.3227178,"('nist', '1096751')",430,5035522.5,3,0.602869939549,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1096751,"Trp-Pro-Lys",null,2,430.2449,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C22H31N5O4",429.237604,"XDQGKIMTRSVSBC-UHFFFAOYSA-N","InChI=1S/C22H31N5O4/c23-10-4-3-8-18(22(30)31)26-20(28)19-9-5-11-27(19)21(29)16(24)12-14-13-25-17-7-2-1-6-15(14)17/h1-2,6-7,13,16,18-19,25H,3-5,8-12,23-24H2,(H,26,28)(H,30,31)","C1CC(N(C1)C(=O)C(CC2=CNC3=CC=CC=C32)N)C(=O)NC(CCCCN)C(=O)O",4572,"D","GenotypeAN2",478170.056458,152646.731266,3.13252732301,0.025883522486,"430.2451@3.34",0.209189697068,430,3.34]
[3.3227178,"('nist', '1096750')",430,5035522.5,3,0.673094887684,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1096750,"Trp-Pro-Lys",null,2,430.2449,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C22H31N5O4",429.237604,"XDQGKIMTRSVSBC-UHFFFAOYSA-N","InChI=1S/C22H31N5O4/c23-10-4-3-8-18(22(30)31)26-20(28)19-9-5-11-27(19)21(29)16(24)12-14-13-25-17-7-2-1-6-15(14)17/h1-2,6-7,13,16,18-19,25H,3-5,8-12,23-24H2,(H,26,28)(H,30,31)","C1CC(N(C1)C(=O)C(CC2=CNC3=CC=CC=C32)N)C(=O)NC(CCCCN)C(=O)O",4572,"D","GenotypeAN2",478170.056458,152646.731266,3.13252732301,0.025883522486,"430.2451@3.34",0.209189697068,430,3.34]
[4.623979,"('nist', '1205027')",461,13304882,38,0.53901781207,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1205027,"Eicosapentaenoyl serotonin",null,4,461.3163,"positive","[M+H]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C30H40N2O2",460.308979,"RYPAMQYLBIIZHL-JLNKQSITSA-N","InChI=1S/C30H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h3-4,6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2,5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O",252,"D","GenotypeAN2",3603316.07,1331093.37551,2.70703478532,0.0424260843892,"461.3245@7.52",0.264952487351,461,7.52]
[4.623979,"('nist', '1205025')",461,13304882,28,0.781067515193,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1205025,"Eicosapentaenoyl serotonin",null,4,461.3163,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C30H40N2O2",460.308979,"RYPAMQYLBIIZHL-JLNKQSITSA-N","InChI=1S/C30H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h3-4,6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2,5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O",252,"D","GenotypeAN2",3603316.07,1331093.37551,2.70703478532,0.0424260843892,"461.3245@7.52",0.264952487351,461,7.52]
[4.623979,"('nist', '1205026')",461,13304882,32,0.666564382505,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1205026,"Eicosapentaenoyl serotonin",null,4,461.3163,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C30H40N2O2",460.308979,"RYPAMQYLBIIZHL-JLNKQSITSA-N","InChI=1S/C30H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h3-4,6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2,5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O",252,"D","GenotypeAN2",3603316.07,1331093.37551,2.70703478532,0.0424260843892,"461.3245@7.52",0.264952487351,461,7.52]
[4.623979,"('nist', '1205024')",461,13304882,9,0.869472953793,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1205024,"Eicosapentaenoyl serotonin",null,4,461.3163,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C30H40N2O2",460.308979,"RYPAMQYLBIIZHL-JLNKQSITSA-N","InChI=1S/C30H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h3-4,6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2,5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O",252,"D","GenotypeAN2",3603316.07,1331093.37551,2.70703478532,0.0424260843892,"461.3245@7.52",0.264952487351,461,7.52]
[4.6698803,"('nist', '1205027')",461,9899090,43,0.534994107019,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1205027,"Eicosapentaenoyl serotonin",null,4,461.3163,"positive","[M+H]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C30H40N2O2",460.308979,"RYPAMQYLBIIZHL-JLNKQSITSA-N","InChI=1S/C30H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h3-4,6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2,5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O",252,"D","GenotypeAN2",3603316.07,1331093.37551,2.70703478532,0.0424260843892,"461.3245@7.52",0.264952487351,461,7.52]
[4.6698803,"('nist', '1205023')",461,9899090,3,0.869455537904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1205023,"Eicosapentaenoyl serotonin",null,4,461.3163,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C30H40N2O2",460.308979,"RYPAMQYLBIIZHL-JLNKQSITSA-N","InChI=1S/C30H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h3-4,6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2,5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O",252,"D","GenotypeAN2",3603316.07,1331093.37551,2.70703478532,0.0424260843892,"461.3245@7.52",0.264952487351,461,7.52]
[4.6698803,"('nist', '1205025')",461,9899090,29,0.708584724916,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1205025,"Eicosapentaenoyl serotonin",null,4,461.3163,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C30H40N2O2",460.308979,"RYPAMQYLBIIZHL-JLNKQSITSA-N","InChI=1S/C30H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h3-4,6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2,5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O",252,"D","GenotypeAN2",3603316.07,1331093.37551,2.70703478532,0.0424260843892,"461.3245@7.52",0.264952487351,461,7.52]
[4.6698803,"('nist', '1205026')",461,9899090,33,0.640265994611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1205026,"Eicosapentaenoyl serotonin",null,4,461.3163,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C30H40N2O2",460.308979,"RYPAMQYLBIIZHL-JLNKQSITSA-N","InChI=1S/C30H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h3-4,6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2,5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O",252,"D","GenotypeAN2",3603316.07,1331093.37551,2.70703478532,0.0424260843892,"461.3245@7.52",0.264952487351,461,7.52]
[4.6698803,"('nist', '1205024')",461,9899090,10,0.815285360424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1205024,"Eicosapentaenoyl serotonin",null,4,461.3163,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C30H40N2O2",460.308979,"RYPAMQYLBIIZHL-JLNKQSITSA-N","InChI=1S/C30H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h3-4,6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2,5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O",252,"D","GenotypeAN2",3603316.07,1331093.37551,2.70703478532,0.0424260843892,"461.3245@7.52",0.264952487351,461,7.52]
[8.4645545,"('nist', '1109157')",167,8144695,3,0.746281507505,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109157,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4645545,"('nist', '1109160')",167,8144695,3,0.511587829687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109160,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4645545,"('nist', '1109159')",167,8144695,3,0.620529875056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109159,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4645545,"('nist', '1109156')",167,8144695,3,0.824490738759,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109156,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4645545,"('nist', '1153052')",167,8144695,3,0.771004017854,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153052,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4645545,"('nist', '1109155')",167,8144695,3,0.85469602228,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109155,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4645545,"('nist', '1153054')",167,8144695,3,0.614846400519,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153054,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4645545,"('nist', '1109154')",167,8144695,4,0.805937731262,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109154,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4645545,"('nist', '1109158')",167,8144695,3,0.707799132143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109158,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4645545,"('nist', '1109153')",167,8144695,4,0.776521538933,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109153,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4645545,"('nist', '1153053')",167,8144695,3,0.747684259968,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153053,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1109162')",167,8529932,4,0.516287259859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109162,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1186078')",167,8529932,3,0.518082347878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186078,"Terephthalic acid",null,4,167.0339,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C8H6O4",166.026608,"KKEYFWRCBNTPAC-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC(=CC=C1C(=O)[OH2+])C(=O)[O-]",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1109157')",167,8529932,4,0.825368192973,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109157,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1109160')",167,8529932,4,0.613892171269,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109160,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1153055')",167,8529932,6,0.526662481504,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153055,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1109159')",167,8529932,4,0.687534367231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109159,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1109156')",167,8529932,4,0.704043985862,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109156,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1153052')",167,8529932,4,0.861891768847,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153052,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1109155')",167,8529932,4,0.766245815998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109155,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1153054')",167,8529932,6,0.688867696228,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153054,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1109154')",167,8529932,4,0.747129724216,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109154,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1109158')",167,8529932,4,0.765667720267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109158,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1109153')",167,8529932,4,0.744066313676,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109153,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1109161')",167,8529932,4,0.571296420483,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109161,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4620681,"('nist', '1153053')",167,8529932,5,0.686941966138,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153053,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4635482,"('nist', '1109157')",167,7783515.5,3,0.632921888778,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109157,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4635482,"('nist', '1109159')",167,7783515.5,3,0.506795142686,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109159,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4635482,"('nist', '1109156')",167,7783515.5,3,0.739883243227,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109156,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4635482,"('nist', '1153052')",167,7783515.5,3,0.664435864421,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153052,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4635482,"('nist', '1109155')",167,7783515.5,3,0.782893954657,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109155,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4635482,"('nist', '1153054')",167,7783515.5,3,0.517590739977,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153054,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4635482,"('nist', '1109154')",167,7783515.5,4,0.718802803065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109154,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4635482,"('nist', '1109158')",167,7783515.5,3,0.592056665679,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109158,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4635482,"('nist', '1109153')",167,7783515.5,4,0.673083324074,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109153,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4635482,"('nist', '1153053')",167,7783515.5,3,0.64680462162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153053,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1109162')",167,6935879,4,0.515985109447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109162,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1186078')",167,6935879,3,0.5170223292,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1186078,"Terephthalic acid",null,4,167.0339,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C8H6O4",166.026608,"KKEYFWRCBNTPAC-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC(=CC=C1C(=O)[OH2+])C(=O)[O-]",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1109157')",167,6935879,4,0.822651780926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109157,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1109160')",167,6935879,4,0.613279960817,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109160,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1153055')",167,6935879,6,0.521053642074,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153055,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1109159')",167,6935879,4,0.689348044857,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109159,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1109156')",167,6935879,4,0.765819195431,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109156,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1153052')",167,6935879,4,0.775290313196,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153052,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1109155')",167,6935879,4,0.765946458377,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109155,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1153054')",167,6935879,6,0.695553849782,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153054,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1109154')",167,6935879,4,0.747146357597,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109154,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1109158')",167,6935879,4,0.765282420399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109158,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1109153')",167,6935879,4,0.742492083375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109153,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1109161')",167,6935879,4,0.567334576579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109161,"1,2-Benzenedicarboxylic acid",null,3,167.0339,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[8.4861434,"('nist', '1153053')",167,6935879,5,0.772849171329,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153053,"Phthalic anhydride",null,4,167.0339,"positive","[M+H+H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,167,8.45]
[2.5471585,"('nist', '1074343')",141,4799075.5,3,0.561844927413,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1074343,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,141,11.09]
[2.5471585,"('nist', '1074343')",141,4799075.5,3,0.561844927413,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1074343,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,141,3]
[2.5471585,"('nist', '1074341')",141,4799075.5,3,0.586290020139,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1074341,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,141,11.09]
[2.5471585,"('nist', '1074341')",141,4799075.5,3,0.586290020139,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1074341,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,141,3]
[2.5471585,"('nist', '1074342')",141,4799075.5,3,0.58390956267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1074342,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,141,11.09]
[2.5471585,"('nist', '1074342')",141,4799075.5,3,0.58390956267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1074342,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,141,3]
[2.5471585,"('nist', '1074344')",141,4799075.5,4,0.507165004492,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1074344,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,141,11.09]
[2.5471585,"('nist', '1074344')",141,4799075.5,4,0.507165004492,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1074344,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,141,3]
[2.5140301,"('nist', '1074343')",141,6370387.5,3,0.521346583202,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1074343,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,141,11.09]
[2.5140301,"('nist', '1074343')",141,6370387.5,3,0.521346583202,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1074343,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,141,3]
[2.5140301,"('nist', '1074341')",141,6370387.5,3,0.549170830997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1074341,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,141,11.09]
[2.5140301,"('nist', '1074341')",141,6370387.5,3,0.549170830997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1074341,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,141,3]
[2.5140301,"('nist', '1074342')",141,6370387.5,3,0.545864322922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1074342,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,141,11.09]
[2.5140301,"('nist', '1074342')",141,6370387.5,3,0.545864322922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1074342,"3,5-Dihydroxybenzyl alcohol",null,2,141.0546,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H8O3",140.047344,"NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","C1=C(C=C(C=C1O)O)CO",8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,141,3]
[3.8457334,"('mona', 'AU314102')",202,14625822,3,0.615231137157,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","AU314102","Simazine","[[124.0859, 132.0315, 138.0773, 166.108, 167.1075, 174.0534, 202.0848, 203.0866, 204.082, 205.0837], [24.327881, 32.675315, 2.425268, 10.434292, 1.504042, 14.081594, 100.0, 10.847904, 22.410227, 1.898853]]",4,202.0854,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C7H12ClN5",201.078123064,"ODCWYMIRDDJXKW-UHFFFAOYSA-N","InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)","[H]N1C(Cl)=NC(=NC([H])([H])C([H])([H])[H])N([H])C1=NC([H])([H])C([H])([H])[H]",12967,"D","GenotypeAN2",-11340.5429658,4184.90392158,-2.70986937295,0.0422827761083,"202.0864@5.68",0.264399730804,202,5.68]
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[{"$nulls":24},4330,"D","GenotypeAN2",-879318.966083,152153.753509,-5.77914738088,0.00218205265068,"155.1180@11.09",0.0449648849714,155,11.09]
[{"$nulls":24},862,"D","GenotypeAN2",-567076.125,207973.689513,-2.72667242826,0.0414441603015,"111.0385@10.50",0.262505601159,111,10.5]
[{"$nulls":24},6933,"D","GenotypeAN2",-493585.104502,156392.948687,-3.15605728165,0.0252066168081,"519.3089@9.61",0.207342756135,519,9.61]
[{"$nulls":24},6308,"D","GenotypeAN2",-343326.953425,105116.827773,-3.26614644581,0.0222934195741,"676.5521@8.92",0.195290022608,677,8.92]
[{"$nulls":24},7797,"D","GenotypeAN2",-338964.636067,99727.2326021,-3.39891749949,0.0192736801524,"587.3716@9.63",0.180636871333,587,9.63]
[{"$nulls":24},8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,254,3.07]
[{"$nulls":24},6951,"D","GenotypeAN2",-267188.679937,101245.877455,-2.63900799372,0.0460311234194,"716.5682@9.69",0.274735097764,717,9.69]
[{"$nulls":24},6785,"D","GenotypeAN2",-225139.624056,60427.225994,-3.72579777331,0.0136300907803,"885.5512@8.45",0.149766141173,886,8.45]
[{"$nulls":24},11131,"D","GenotypeAN2",-144691.454767,48363.9337701,-2.99172220884,0.0303870658989,"529.2418@3.47",0.22531553318,529,3.47]
[{"$nulls":24},7931,"D","GenotypeAN2",-129382.10695,43148.7008395,-2.9985168599,0.0301505914718,"623.5363@9.93",0.224412965639,624,9.93]
[{"$nulls":24},9835,"D","GenotypeAN2",-116436.557292,36984.4506527,-3.14825704416,0.025428780161,"439.3062@7.69",0.20785879931,439,7.69]
[{"$nulls":24},11998,"D","GenotypeAN2",-105511.173838,39756.6765461,-2.65392339111,0.0452127303906,"536.3237@6.24",0.272483912894,536,6.24]
[{"$nulls":24},8045,"D","GenotypeAN2",-90679.7363483,33656.1339731,-2.69430043334,0.0430765408914,"664.4572@10.29",0.266645750741,664,10.29]
[{"$nulls":24},7820,"D","GenotypeAN2",-81279.6217342,31195.8994009,-2.60545851523,0.0479320908668,"225.1487@4.74",0.280973142946,225,4.74]
[{"$nulls":24},11227,"D","GenotypeAN2",-79298.7376308,24779.127909,-3.20022310398,0.0239891959212,"239.1030@2.38",0.203167971807,239,2.38]
[{"$nulls":24},396,"D","GenotypeAN2",-71352.8255417,27701.0328114,-2.57581823852,0.0496833808759,"151.0355@4.79",0.286302554471,151,4.79]
[{"$nulls":24},11433,"D","GenotypeAN2",-68793.99156,25857.7052615,-2.66048324336,0.044857877275,"446.1111@3.50",0.271390735728,446,3.5]
[{"$nulls":24},11052,"D","GenotypeAN2",-57455.69987,16498.3709414,-3.48250745931,0.0176113168875,"258.0974@2.88",0.172813713619,258,2.88]
[{"$nulls":24},11248,"D","GenotypeAN2",-56896.7478867,11435.1891498,-4.97558432496,0.00419159145982,"329.1487@3.20",0.0694200905992,329,3.2]
[{"$nulls":24},11735,"D","GenotypeAN2",-54548.0585933,7325.29970666,-7.44652925856,0.000688777348763,"284.1495@3.53",0.0202559233343,284,3.53]
[{"$nulls":24},4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,109,3.31]
[{"$nulls":24},12402,"D","GenotypeAN2",-36138.7285167,2864.22725467,-12.6172699662,{"v":5.55498850972e-05,"d":"5.55E-05"},"479.2462@5.63",0.00405307393044,479,5.63]
[{"$nulls":24},12355,"D","GenotypeAN2",-27311.6975917,10561.5729545,-2.58594981158,0.0490769923451,"474.2121@6.44",0.284825381988,474,6.44]
[{"$nulls":24},7154,"D","GenotypeAN2",-19654.7662767,2896.31598145,-6.78612637659,0.00105708956063,"179.1070@6.91",0.0271559075451,179,6.91]
[{"$nulls":24},13045,"D","GenotypeAN2",-17681.5192067,3533.42638913,-5.00407175908,0.00409043334089,"259.1544@5.22",0.0682262186525,259,5.22]
[{"$nulls":24},10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,464,8.7]
[{"$nulls":24},10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,323,5.56]
[{"$nulls":24},12754,"D","GenotypeAN2",32880.0354825,11447.555688,2.87223197497,0.0349034251094,"406.3525@7.95",0.240468865678,406,7.95]
[{"$nulls":24},12221,"D","GenotypeAN2",54979.4925117,21275.1645401,2.5842099791,0.0491805443787,"214.0335@3.54",0.285095436281,214,3.54]
[{"$nulls":24},11777,"D","GenotypeAN2",64016.244135,12670.9197779,5.05221761774,0.00392587645776,"343.1492@6.76",0.0666178371011,343,6.76]
[{"$nulls":24},9229,"D","GenotypeAN2",67788.326825,25413.1447889,2.66745132836,0.044484295357,"584.2069@7.88",0.270595501151,584,7.88]
[{"$nulls":24},6581,"D","GenotypeAN2",70935.7103083,19291.6273578,3.67702055367,0.0143380419279,"419.3163@8.68",0.153385161791,419,8.68]
[{"$nulls":24},11334,"D","GenotypeAN2",73890.9677725,9730.43310261,7.5938005013,0.000628813482869,"463.1604@3.19",0.0189435106752,463,3.19]
[{"$nulls":24},12313,"D","GenotypeAN2",80770.94859,6927.43661826,11.6595723701,{"v":8.15188035397e-05,"d":"8.15E-05"},"273.1500@7.35",0.00511519593976,273,7.35]
[{"$nulls":24},1637,"D","GenotypeAN2",116426.791667,34081.0693512,3.41617190666,0.0189164342943,"111.5411@4.84",0.178788111164,112,4.84]
[{"$nulls":24},5026,"D","GenotypeAN2",119760.882842,33333.4717175,3.59281156961,0.0156615251772,"171.0993@2.91",0.161700252027,171,2.91]
[{"$nulls":24},11341,"D","GenotypeAN2",130647.766918,43015.2394893,3.03724374128,0.0288414851835,"384.3840@8.65",0.220011289097,384,8.65]
[{"$nulls":24},10629,"D","GenotypeAN2",133283.307955,39126.0308089,3.4065123704,0.0191154960857,"504.4271@8.04",0.179944830381,504,8.04]
[{"$nulls":24},11684,"D","GenotypeAN2",144142.315109,21119.0529414,6.82522627832,0.00102963085713,"398.0905@3.82",0.0266703939903,398,3.82]
[{"$nulls":24},9911,"D","GenotypeAN2",155920.528633,49005.0342844,3.18172471278,0.0244908502438,"526.1730@3.64",0.204949035026,526,3.64]
[{"$nulls":24},9491,"D","GenotypeAN2",190208.959678,72394.6180618,2.62739088582,0.0466798276514,"476.3959@8.04",0.276846650322,476,8.04]
[{"$nulls":24},3064,"D","GenotypeAN2",299618.167542,114368.22683,2.61976753374,0.0471109743618,"940.6044@10.22",0.278138451905,941,10.22]
[{"$nulls":24},9182,"D","GenotypeAN2",339169.013,116858.05274,2.90240171771,0.0336963344739,"412.4155@9.09",0.23647894062,412,9.09]
[{"$nulls":24},5935,"D","GenotypeAN2",402523.057258,150810.920435,2.66905775854,0.0443986561083,"274.1676@7.12",0.27040956669,274,7.12]
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Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
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[109,10.454421,11826952,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935359954833984, 78078.65625), (65.993278503417969, 60212.37109375), (66.491600036621094, 107448.8828125), (68.012680053710938, 53372.8984375), (68.994453430175781, 48572.0234375), (70.319145202636719, 44582.7421875), (70.942657470703125, 97651.9375), (71.930168151855469, 54603.69921875), (71.941055297851562, 262918.59375), (72.937835693359375, 541720.4375), (73.575454711914062, 50976.62890625), (74.998451232910156, 647843.5625), (75.496955871582031, 70940.4921875), (77.002044677734375, 79827.421875), (77.501075744628906, 226238.90625), (77.99945068359375, 988563.5), (79.209014892578125, 48299.859375), (84.003501892089844, 223170.890625), (86.002021789550781, 109102.2578125), (86.007102966308594, 2425860.25), (86.506256103515625, 2595545.75), (87.004745483398438, 18414386.0), (87.3013916015625, 52783.0234375), (88.006637573242188, 59956.38671875), (89.507339477539062, 107589.5), (90.886222839355469, 47639.78125), (90.948478698730469, 463564.59375), (95.012397766113281, 355737.59375), (95.511543273925781, 579331.9375), (96.009956359863281, 3259169.5), (97.514984130859375, 284843.4375), (98.014358520507812, 335459.34375), (98.512603759765625, 1916022.375), (105.60852813720703, 49555.17578125), (108.95864105224609, 245289.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UYIAUFVPRSSBGY-UWTATZPHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.2074435905E-4,"UYIAUFVPRSSBGY-UWTATZPHSA-N",125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.631922,26945250,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935409545898438, 283468.15625), (56.022960662841797, 135220.9375), (56.534122467041016, 136356.453125), (59.168975830078125, 129778.125), (66.491416931152344, 1268618.75), (68.591445922851562, 654480.75), (68.994232177734375, 240692.15625), (70.831809997558594, 145479.15625), (70.942802429199219, 336512.4375), (71.930244445800781, 277083.4375), (72.937950134277344, 2495462.5), (77.001861572265625, 352742.25), (77.999458312988281, 4823136.5), (85.007713317871094, 208370.40625), (86.007072448730469, 10776629.0), (86.506111145019531, 290377.21875), (87.004730224609375, 88884768.0), (89.507331848144531, 243985.953125), (90.94830322265625, 1842838.0), (93.004798889160156, 291608.53125), (95.01226806640625, 1955469.75), (96.009918212890625, 14206305.0), (97.515060424804688, 368562.0625), (98.512588500976562, 6628850.5), (98.844184875488281, 187271.625), (107.02044677734375, 179825.84375), (108.95851135253906, 1209800.375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJOOHPMOJXWVHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.58711297632E-3,"IJOOHPMOJXWVHK-UHFFFAOYSA-N",48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.631922,26945250,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935409545898438, 283468.15625), (56.022960662841797, 135220.9375), (56.534122467041016, 136356.453125), (59.168975830078125, 129778.125), (66.491416931152344, 1268618.75), (68.591445922851562, 654480.75), (68.994232177734375, 240692.15625), (70.831809997558594, 145479.15625), (70.942802429199219, 336512.4375), (71.930244445800781, 277083.4375), (72.937950134277344, 2495462.5), (77.001861572265625, 352742.25), (77.999458312988281, 4823136.5), (85.007713317871094, 208370.40625), (86.007072448730469, 10776629.0), (86.506111145019531, 290377.21875), (87.004730224609375, 88884768.0), (89.507331848144531, 243985.953125), (90.94830322265625, 1842838.0), (93.004798889160156, 291608.53125), (95.01226806640625, 1955469.75), (96.009918212890625, 14206305.0), (97.515060424804688, 368562.0625), (98.512588500976562, 6628850.5), (98.844184875488281, 187271.625), (107.02044677734375, 179825.84375), (108.95851135253906, 1209800.375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WOAHJDHKFWSLKE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000551805521441,"WOAHJDHKFWSLKE-UHFFFAOYSA-N",135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.631922,26945250,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935409545898438, 283468.15625), (56.022960662841797, 135220.9375), (56.534122467041016, 136356.453125), (59.168975830078125, 129778.125), (66.491416931152344, 1268618.75), (68.591445922851562, 654480.75), (68.994232177734375, 240692.15625), (70.831809997558594, 145479.15625), (70.942802429199219, 336512.4375), (71.930244445800781, 277083.4375), (72.937950134277344, 2495462.5), (77.001861572265625, 352742.25), (77.999458312988281, 4823136.5), (85.007713317871094, 208370.40625), (86.007072448730469, 10776629.0), (86.506111145019531, 290377.21875), (87.004730224609375, 88884768.0), (89.507331848144531, 243985.953125), (90.94830322265625, 1842838.0), (93.004798889160156, 291608.53125), (95.01226806640625, 1955469.75), (96.009918212890625, 14206305.0), (97.515060424804688, 368562.0625), (98.512588500976562, 6628850.5), (98.844184875488281, 187271.625), (107.02044677734375, 179825.84375), (108.95851135253906, 1209800.375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UYIAUFVPRSSBGY-UWTATZPHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.72284915175E-6,"d":"1.72E-06"},"UYIAUFVPRSSBGY-UWTATZPHSA-N",125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.977356,3835929,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935340881347656, 28621.134765625), (65.493972778320312, 38029.4140625), (66.491744995117188, 147219.703125), (68.5914306640625, 28345.259765625), (68.994255065917969, 25276.59375), (70.616439819335938, 20758.05078125), (70.942695617675781, 121318.828125), (72.937942504882812, 392022.875), (74.998489379882812, 49519.64453125), (75.496871948242188, 49320.3828125), (77.001838684082031, 134111.375), (77.999458312988281, 602283.25), (82.843948364257812, 21401.3046875), (85.007438659667969, 51923.13671875), (86.007057189941406, 1627910.125), (86.506172180175781, 403204.5), (87.004707336425781, 11174696.0), (87.532035827636719, 25708.970703125), (88.952842712402344, 23966.0859375), (90.948219299316406, 329429.5), (95.012359619140625, 381350.0), (96.0098876953125, 2165403.75), (97.515159606933594, 44109.61328125), (98.512596130371094, 538064.5625), (99.948699951171875, 32433.21484375), (108.95874786376953, 144493.796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJOOHPMOJXWVHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00224537840372,"IJOOHPMOJXWVHK-UHFFFAOYSA-N",48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.977356,3835929,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935340881347656, 28621.134765625), (65.493972778320312, 38029.4140625), (66.491744995117188, 147219.703125), (68.5914306640625, 28345.259765625), (68.994255065917969, 25276.59375), (70.616439819335938, 20758.05078125), (70.942695617675781, 121318.828125), (72.937942504882812, 392022.875), (74.998489379882812, 49519.64453125), (75.496871948242188, 49320.3828125), (77.001838684082031, 134111.375), (77.999458312988281, 602283.25), (82.843948364257812, 21401.3046875), (85.007438659667969, 51923.13671875), (86.007057189941406, 1627910.125), (86.506172180175781, 403204.5), (87.004707336425781, 11174696.0), (87.532035827636719, 25708.970703125), (88.952842712402344, 23966.0859375), (90.948219299316406, 329429.5), (95.012359619140625, 381350.0), (96.0098876953125, 2165403.75), (97.515159606933594, 44109.61328125), (98.512596130371094, 538064.5625), (99.948699951171875, 32433.21484375), (108.95874786376953, 144493.796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WOAHJDHKFWSLKE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000783734226914,"WOAHJDHKFWSLKE-UHFFFAOYSA-N",135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.977356,3835929,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935340881347656, 28621.134765625), (65.493972778320312, 38029.4140625), (66.491744995117188, 147219.703125), (68.5914306640625, 28345.259765625), (68.994255065917969, 25276.59375), (70.616439819335938, 20758.05078125), (70.942695617675781, 121318.828125), (72.937942504882812, 392022.875), (74.998489379882812, 49519.64453125), (75.496871948242188, 49320.3828125), (77.001838684082031, 134111.375), (77.999458312988281, 602283.25), (82.843948364257812, 21401.3046875), (85.007438659667969, 51923.13671875), (86.007057189941406, 1627910.125), (86.506172180175781, 403204.5), (87.004707336425781, 11174696.0), (87.532035827636719, 25708.970703125), (88.952842712402344, 23966.0859375), (90.948219299316406, 329429.5), (95.012359619140625, 381350.0), (96.0098876953125, 2165403.75), (97.515159606933594, 44109.61328125), (98.512596130371094, 538064.5625), (99.948699951171875, 32433.21484375), (108.95874786376953, 144493.796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UYIAUFVPRSSBGY-UWTATZPHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.76579891775e-05,"d":"1.77E-05"},"UYIAUFVPRSSBGY-UWTATZPHSA-N",125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,11.156979,1562919.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.386386871337891, 9305.642578125), (55.935325622558594, 43076.609375), (57.486446380615234, 19332.435546875), (62.982559204101562, 9822.12890625), (65.493797302246094, 12159.7099609375), (66.491592407226562, 82702.7265625), (67.935546875, 9520.77734375), (68.591575622558594, 23665.658203125), (68.994499206542969, 12801.8193359375), (70.942626953125, 21959.12109375), (71.9300537109375, 15690.9560546875), (72.937919616699219, 205838.84375), (74.097251892089844, 12623.4228515625), (74.9984130859375, 64424.25390625), (75.257720947265625, 9149.3818359375), (75.496780395507812, 44721.53125), (77.001998901367188, 41196.95703125), (77.999435424804688, 301041.5), (84.003570556640625, 17466.25390625), (86.007072448730469, 838865.6875), (86.506034851074219, 224936.3125), (87.004714965820312, 6024470.5), (88.113876342773438, 10538.640625), (88.953353881835938, 13264.82421875), (90.948249816894531, 167540.015625), (92.733787536621094, 10338.447265625), (93.004730224609375, 23233.779296875), (95.012321472167969, 163704.90625), (95.511680603027344, 22349.0703125), (96.009918212890625, 986871.875), (97.514923095703125, 15820.841796875), (98.025527954101562, 10898.14453125), (98.512588500976562, 176272.953125), (105.01518249511719, 40344.44140625), (108.95867919921875, 87508.65625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJOOHPMOJXWVHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00185484954154,"IJOOHPMOJXWVHK-UHFFFAOYSA-N",48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,11.156979,1562919.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.386386871337891, 9305.642578125), (55.935325622558594, 43076.609375), (57.486446380615234, 19332.435546875), (62.982559204101562, 9822.12890625), (65.493797302246094, 12159.7099609375), (66.491592407226562, 82702.7265625), (67.935546875, 9520.77734375), (68.591575622558594, 23665.658203125), (68.994499206542969, 12801.8193359375), (70.942626953125, 21959.12109375), (71.9300537109375, 15690.9560546875), (72.937919616699219, 205838.84375), (74.097251892089844, 12623.4228515625), (74.9984130859375, 64424.25390625), (75.257720947265625, 9149.3818359375), (75.496780395507812, 44721.53125), (77.001998901367188, 41196.95703125), (77.999435424804688, 301041.5), (84.003570556640625, 17466.25390625), (86.007072448730469, 838865.6875), (86.506034851074219, 224936.3125), (87.004714965820312, 6024470.5), (88.113876342773438, 10538.640625), (88.953353881835938, 13264.82421875), (90.948249816894531, 167540.015625), (92.733787536621094, 10338.447265625), (93.004730224609375, 23233.779296875), (95.012321472167969, 163704.90625), (95.511680603027344, 22349.0703125), (96.009918212890625, 986871.875), (97.514923095703125, 15820.841796875), (98.025527954101562, 10898.14453125), (98.512588500976562, 176272.953125), (105.01518249511719, 40344.44140625), (108.95867919921875, 87508.65625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WOAHJDHKFWSLKE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000639399016995,"WOAHJDHKFWSLKE-UHFFFAOYSA-N",135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,11.156979,1562919.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.386386871337891, 9305.642578125), (55.935325622558594, 43076.609375), (57.486446380615234, 19332.435546875), (62.982559204101562, 9822.12890625), (65.493797302246094, 12159.7099609375), (66.491592407226562, 82702.7265625), (67.935546875, 9520.77734375), (68.591575622558594, 23665.658203125), (68.994499206542969, 12801.8193359375), (70.942626953125, 21959.12109375), (71.9300537109375, 15690.9560546875), (72.937919616699219, 205838.84375), (74.097251892089844, 12623.4228515625), (74.9984130859375, 64424.25390625), (75.257720947265625, 9149.3818359375), (75.496780395507812, 44721.53125), (77.001998901367188, 41196.95703125), (77.999435424804688, 301041.5), (84.003570556640625, 17466.25390625), (86.007072448730469, 838865.6875), (86.506034851074219, 224936.3125), (87.004714965820312, 6024470.5), (88.113876342773438, 10538.640625), (88.953353881835938, 13264.82421875), (90.948249816894531, 167540.015625), (92.733787536621094, 10338.447265625), (93.004730224609375, 23233.779296875), (95.012321472167969, 163704.90625), (95.511680603027344, 22349.0703125), (96.009918212890625, 986871.875), (97.514923095703125, 15820.841796875), (98.025527954101562, 10898.14453125), (98.512588500976562, 176272.953125), (105.01518249511719, 40344.44140625), (108.95867919921875, 87508.65625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UYIAUFVPRSSBGY-UWTATZPHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.22555852255e-05,"d":"4.23E-05"},"UYIAUFVPRSSBGY-UWTATZPHSA-N",125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.451884,11122932,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935295104980469, 72058.125), (63.258647918701172, 41747.12109375), (63.796916961669922, 43986.1796875), (65.993301391601562, 41826.171875), (66.491668701171875, 183989.703125), (70.942680358886719, 80669.5859375), (71.930168151855469, 80365.7109375), (71.940986633300781, 217582.03125), (72.938034057617188, 713101.0625), (74.998527526855469, 356174.15625), (77.999252319335938, 490447.53125), (84.0035400390625, 253579.421875), (86.002120971679688, 67419.53125), (86.007164001464844, 1301873.625), (86.500999450683594, 91613.3125), (86.50628662109375, 1955206.0), (87.004745483398438, 9166804.0), (88.953125, 71680.734375), (90.948295593261719, 323641.46875), (95.01226806640625, 383609.53125), (95.511497497558594, 278320.34375), (96.009956359863281, 1714690.5), (97.514900207519531, 192371.015625), (98.0140380859375, 76842.7578125), (98.5067138671875, 72318.6484375), (98.512641906738281, 1348638.875), (108.95880889892578, 185015.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJOOHPMOJXWVHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00217809505835,"IJOOHPMOJXWVHK-UHFFFAOYSA-N",48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.451884,11122932,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935295104980469, 72058.125), (63.258647918701172, 41747.12109375), (63.796916961669922, 43986.1796875), (65.993301391601562, 41826.171875), (66.491668701171875, 183989.703125), (70.942680358886719, 80669.5859375), (71.930168151855469, 80365.7109375), (71.940986633300781, 217582.03125), (72.938034057617188, 713101.0625), (74.998527526855469, 356174.15625), (77.999252319335938, 490447.53125), (84.0035400390625, 253579.421875), (86.002120971679688, 67419.53125), (86.007164001464844, 1301873.625), (86.500999450683594, 91613.3125), (86.50628662109375, 1955206.0), (87.004745483398438, 9166804.0), (88.953125, 71680.734375), (90.948295593261719, 323641.46875), (95.01226806640625, 383609.53125), (95.511497497558594, 278320.34375), (96.009956359863281, 1714690.5), (97.514900207519531, 192371.015625), (98.0140380859375, 76842.7578125), (98.5067138671875, 72318.6484375), (98.512641906738281, 1348638.875), (108.95880889892578, 185015.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WOAHJDHKFWSLKE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000714551948626,"WOAHJDHKFWSLKE-UHFFFAOYSA-N",135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.451884,11122932,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935295104980469, 72058.125), (63.258647918701172, 41747.12109375), (63.796916961669922, 43986.1796875), (65.993301391601562, 41826.171875), (66.491668701171875, 183989.703125), (70.942680358886719, 80669.5859375), (71.930168151855469, 80365.7109375), (71.940986633300781, 217582.03125), (72.938034057617188, 713101.0625), (74.998527526855469, 356174.15625), (77.999252319335938, 490447.53125), (84.0035400390625, 253579.421875), (86.002120971679688, 67419.53125), (86.007164001464844, 1301873.625), (86.500999450683594, 91613.3125), (86.50628662109375, 1955206.0), (87.004745483398438, 9166804.0), (88.953125, 71680.734375), (90.948295593261719, 323641.46875), (95.01226806640625, 383609.53125), (95.511497497558594, 278320.34375), (96.009956359863281, 1714690.5), (97.514900207519531, 192371.015625), (98.0140380859375, 76842.7578125), (98.5067138671875, 72318.6484375), (98.512641906738281, 1348638.875), (108.95880889892578, 185015.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UYIAUFVPRSSBGY-UWTATZPHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000121324232988,"UYIAUFVPRSSBGY-UWTATZPHSA-N",125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.623626,23520014,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.246971130371094, 135032.359375), (54.603183746337891, 116832.1953125), (55.935379028320312, 257861.4375), (56.356391906738281, 103821.59375), (63.360359191894531, 110093.71875), (66.491584777832031, 215718.359375), (70.942703247070312, 250132.65625), (71.510910034179688, 154034.359375), (71.930305480957031, 153596.53125), (72.937973022460938, 2929499.25), (75.107070922851562, 151590.84375), (75.496940612792969, 335935.09375), (77.001998901367188, 179116.75), (77.999420166015625, 1809391.375), (81.565200805664062, 129734.359375), (86.007064819335938, 5609721.5), (86.505943298339844, 293096.6875), (87.0047607421875, 45328288.0), (88.953048706054688, 191257.40625), (89.507774353027344, 175988.421875), (90.948562622070312, 1654198.75), (95.012176513671875, 1123480.875), (96.009971618652344, 8427621.0), (97.514961242675781, 579908.625), (98.51263427734375, 4738865.0), (98.758087158203125, 137174.734375), (99.948318481445312, 148615.234375), (102.40285491943359, 145866.921875), (107.51771545410156, 347113.5625), (108.95909118652344, 979318.25)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJOOHPMOJXWVHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.68616975564E-3,"IJOOHPMOJXWVHK-UHFFFAOYSA-N",48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.623626,23520014,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.246971130371094, 135032.359375), (54.603183746337891, 116832.1953125), (55.935379028320312, 257861.4375), (56.356391906738281, 103821.59375), (63.360359191894531, 110093.71875), (66.491584777832031, 215718.359375), (70.942703247070312, 250132.65625), (71.510910034179688, 154034.359375), (71.930305480957031, 153596.53125), (72.937973022460938, 2929499.25), (75.107070922851562, 151590.84375), (75.496940612792969, 335935.09375), (77.001998901367188, 179116.75), (77.999420166015625, 1809391.375), (81.565200805664062, 129734.359375), (86.007064819335938, 5609721.5), (86.505943298339844, 293096.6875), (87.0047607421875, 45328288.0), (88.953048706054688, 191257.40625), (89.507774353027344, 175988.421875), (90.948562622070312, 1654198.75), (95.012176513671875, 1123480.875), (96.009971618652344, 8427621.0), (97.514961242675781, 579908.625), (98.51263427734375, 4738865.0), (98.758087158203125, 137174.734375), (99.948318481445312, 148615.234375), (102.40285491943359, 145866.921875), (107.51771545410156, 347113.5625), (108.95909118652344, 979318.25)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WOAHJDHKFWSLKE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000530400026583,"WOAHJDHKFWSLKE-UHFFFAOYSA-N",135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.971056,4053412.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.430278778076172, 20759.146484375), (53.939960479736328, 20979.720703125), (55.9354248046875, 99907.8203125), (65.493965148925781, 27972.77734375), (66.49163818359375, 46757.0625), (70.942611694335938, 92059.984375), (71.93017578125, 47589.50390625), (71.941207885742188, 41159.44140625), (72.937973022460938, 547443.5), (74.998405456542969, 119777.7578125), (75.496788024902344, 52826.79296875), (77.999427795410156, 244958.515625), (78.789520263671875, 19843.607421875), (84.003639221191406, 40825.2265625), (85.007682800292969, 27353.4765625), (86.007118225097656, 1202246.625), (86.506080627441406, 323822.625), (87.0047607421875, 6850394.5), (89.940437316894531, 32664.154296875), (90.948387145996094, 325857.96875), (93.004913330078125, 26100.865234375), (95.012275695800781, 204058.71875), (95.51171875, 50207.5234375), (96.00994873046875, 1608478.5), (98.512687683105469, 410858.78125), (104.28596496582031, 21299.947265625), (108.95887756347656, 182713.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJOOHPMOJXWVHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.80448627639E-3,"IJOOHPMOJXWVHK-UHFFFAOYSA-N",48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.971056,4053412.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.430278778076172, 20759.146484375), (53.939960479736328, 20979.720703125), (55.9354248046875, 99907.8203125), (65.493965148925781, 27972.77734375), (66.49163818359375, 46757.0625), (70.942611694335938, 92059.984375), (71.93017578125, 47589.50390625), (71.941207885742188, 41159.44140625), (72.937973022460938, 547443.5), (74.998405456542969, 119777.7578125), (75.496788024902344, 52826.79296875), (77.999427795410156, 244958.515625), (78.789520263671875, 19843.607421875), (84.003639221191406, 40825.2265625), (85.007682800292969, 27353.4765625), (86.007118225097656, 1202246.625), (86.506080627441406, 323822.625), (87.0047607421875, 6850394.5), (89.940437316894531, 32664.154296875), (90.948387145996094, 325857.96875), (93.004913330078125, 26100.865234375), (95.012275695800781, 204058.71875), (95.51171875, 50207.5234375), (96.00994873046875, 1608478.5), (98.512687683105469, 410858.78125), (104.28596496582031, 21299.947265625), (108.95887756347656, 182713.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WOAHJDHKFWSLKE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000594063173862,"WOAHJDHKFWSLKE-UHFFFAOYSA-N",135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.971056,4053412.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.430278778076172, 20759.146484375), (53.939960479736328, 20979.720703125), (55.9354248046875, 99907.8203125), (65.493965148925781, 27972.77734375), (66.49163818359375, 46757.0625), (70.942611694335938, 92059.984375), (71.93017578125, 47589.50390625), (71.941207885742188, 41159.44140625), (72.937973022460938, 547443.5), (74.998405456542969, 119777.7578125), (75.496788024902344, 52826.79296875), (77.999427795410156, 244958.515625), (78.789520263671875, 19843.607421875), (84.003639221191406, 40825.2265625), (85.007682800292969, 27353.4765625), (86.007118225097656, 1202246.625), (86.506080627441406, 323822.625), (87.0047607421875, 6850394.5), (89.940437316894531, 32664.154296875), (90.948387145996094, 325857.96875), (93.004913330078125, 26100.865234375), (95.012275695800781, 204058.71875), (95.51171875, 50207.5234375), (96.00994873046875, 1608478.5), (98.512687683105469, 410858.78125), (104.28596496582031, 21299.947265625), (108.95887756347656, 182713.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UYIAUFVPRSSBGY-UWTATZPHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.03042907624e-05,"d":"6.03E-05"},"UYIAUFVPRSSBGY-UWTATZPHSA-N",125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,11.164472,1372555.375,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.195320129394531, 7803.92578125), (55.935386657714844, 47853.109375), (57.961383819580078, 8016.70263671875), (66.491828918457031, 50898.609375), (68.994476318359375, 14560.8203125), (70.275032043457031, 7996.48046875), (70.942550659179688, 46388.1953125), (71.930404663085938, 12394.708984375), (71.941154479980469, 21497.80078125), (72.93798828125, 230504.859375), (74.994743347167969, 9902.919921875), (74.998443603515625, 83909.1484375), (75.496589660644531, 9121.04296875), (77.999404907226562, 130255.203125), (83.511932373046875, 7468.63330078125), (84.003463745117188, 15674.7236328125), (86.007080078125, 527965.625), (86.506172180175781, 230130.046875), (87.0047607421875, 3161711.0), (88.0068359375, 17205.48828125), (88.953155517578125, 14698.974609375), (90.948455810546875, 172869.171875), (93.004638671875, 17327.955078125), (95.01239013671875, 117123.921875), (95.511383056640625, 64030.5546875), (96.009986877441406, 640139.25), (98.512603759765625, 105491.484375), (105.01510620117188, 12665.7861328125), (108.95880126953125, 74110.3671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJOOHPMOJXWVHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00216979568468,"IJOOHPMOJXWVHK-UHFFFAOYSA-N",48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,11.164472,1372555.375,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.195320129394531, 7803.92578125), (55.935386657714844, 47853.109375), (57.961383819580078, 8016.70263671875), (66.491828918457031, 50898.609375), (68.994476318359375, 14560.8203125), (70.275032043457031, 7996.48046875), (70.942550659179688, 46388.1953125), (71.930404663085938, 12394.708984375), (71.941154479980469, 21497.80078125), (72.93798828125, 230504.859375), (74.994743347167969, 9902.919921875), (74.998443603515625, 83909.1484375), (75.496589660644531, 9121.04296875), (77.999404907226562, 130255.203125), (83.511932373046875, 7468.63330078125), (84.003463745117188, 15674.7236328125), (86.007080078125, 527965.625), (86.506172180175781, 230130.046875), (87.0047607421875, 3161711.0), (88.0068359375, 17205.48828125), (88.953155517578125, 14698.974609375), (90.948455810546875, 172869.171875), (93.004638671875, 17327.955078125), (95.01239013671875, 117123.921875), (95.511383056640625, 64030.5546875), (96.009986877441406, 640139.25), (98.512603759765625, 105491.484375), (105.01510620117188, 12665.7861328125), (108.95880126953125, 74110.3671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WOAHJDHKFWSLKE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000782681318861,"WOAHJDHKFWSLKE-UHFFFAOYSA-N",135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,11.164472,1372555.375,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.195320129394531, 7803.92578125), (55.935386657714844, 47853.109375), (57.961383819580078, 8016.70263671875), (66.491828918457031, 50898.609375), (68.994476318359375, 14560.8203125), (70.275032043457031, 7996.48046875), (70.942550659179688, 46388.1953125), (71.930404663085938, 12394.708984375), (71.941154479980469, 21497.80078125), (72.93798828125, 230504.859375), (74.994743347167969, 9902.919921875), (74.998443603515625, 83909.1484375), (75.496589660644531, 9121.04296875), (77.999404907226562, 130255.203125), (83.511932373046875, 7468.63330078125), (84.003463745117188, 15674.7236328125), (86.007080078125, 527965.625), (86.506172180175781, 230130.046875), (87.0047607421875, 3161711.0), (88.0068359375, 17205.48828125), (88.953155517578125, 14698.974609375), (90.948455810546875, 172869.171875), (93.004638671875, 17327.955078125), (95.01239013671875, 117123.921875), (95.511383056640625, 64030.5546875), (96.009986877441406, 640139.25), (98.512603759765625, 105491.484375), (105.01510620117188, 12665.7861328125), (108.95880126953125, 74110.3671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UYIAUFVPRSSBGY-UWTATZPHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.30577215417e-05,"d":"9.31E-05"},"UYIAUFVPRSSBGY-UWTATZPHSA-N",125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.443039,12590760,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.650875091552734, 32344.873046875), (55.935413360595703, 59341.921875), (57.486431121826172, 42636.62109375), (66.491569519042969, 99421.3828125), (69.547698974609375, 39167.75), (69.611305236816406, 42188.80859375), (71.9410400390625, 90904.1953125), (72.937896728515625, 437147.59375), (74.998435974121094, 400909.125), (75.496559143066406, 80856.46875), (77.001953125, 50499.46484375), (77.999404907226562, 614424.375), (84.003334045410156, 110488.0703125), (86.007072448730469, 1853122.875), (86.502044677734375, 40351.75390625), (86.506256103515625, 2354226.0), (87.004722595214844, 12956650.0), (88.952873229980469, 53074.984375), (89.507423400878906, 91554.109375), (90.94842529296875, 273331.8125), (92.390975952148438, 40291.03515625), (95.012184143066406, 322885.3125), (95.511726379394531, 376471.625), (96.009918212890625, 2529268.0), (97.514976501464844, 217203.8125), (98.014373779296875, 216669.046875), (98.512565612792969, 1313131.75), (108.95846557617188, 87666.3046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJOOHPMOJXWVHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.49806296546E-3,"IJOOHPMOJXWVHK-UHFFFAOYSA-N",48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.443039,12590760,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.650875091552734, 32344.873046875), (55.935413360595703, 59341.921875), (57.486431121826172, 42636.62109375), (66.491569519042969, 99421.3828125), (69.547698974609375, 39167.75), (69.611305236816406, 42188.80859375), (71.9410400390625, 90904.1953125), (72.937896728515625, 437147.59375), (74.998435974121094, 400909.125), (75.496559143066406, 80856.46875), (77.001953125, 50499.46484375), (77.999404907226562, 614424.375), (84.003334045410156, 110488.0703125), (86.007072448730469, 1853122.875), (86.502044677734375, 40351.75390625), (86.506256103515625, 2354226.0), (87.004722595214844, 12956650.0), (88.952873229980469, 53074.984375), (89.507423400878906, 91554.109375), (90.94842529296875, 273331.8125), (92.390975952148438, 40291.03515625), (95.012184143066406, 322885.3125), (95.511726379394531, 376471.625), (96.009918212890625, 2529268.0), (97.514976501464844, 217203.8125), (98.014373779296875, 216669.046875), (98.512565612792969, 1313131.75), (108.95846557617188, 87666.3046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WOAHJDHKFWSLKE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000472882058582,"WOAHJDHKFWSLKE-UHFFFAOYSA-N",135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,135640,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H4O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",108.021129368,"1,2-Benzoquinone","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N","InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H","WOAHJDHKFWSLKE-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.443039,12590760,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.650875091552734, 32344.873046875), (55.935413360595703, 59341.921875), (57.486431121826172, 42636.62109375), (66.491569519042969, 99421.3828125), (69.547698974609375, 39167.75), (69.611305236816406, 42188.80859375), (71.9410400390625, 90904.1953125), (72.937896728515625, 437147.59375), (74.998435974121094, 400909.125), (75.496559143066406, 80856.46875), (77.001953125, 50499.46484375), (77.999404907226562, 614424.375), (84.003334045410156, 110488.0703125), (86.007072448730469, 1853122.875), (86.502044677734375, 40351.75390625), (86.506256103515625, 2354226.0), (87.004722595214844, 12956650.0), (88.952873229980469, 53074.984375), (89.507423400878906, 91554.109375), (90.94842529296875, 273331.8125), (92.390975952148438, 40291.03515625), (95.012184143066406, 322885.3125), (95.511726379394531, 376471.625), (96.009918212890625, 2529268.0), (97.514976501464844, 217203.8125), (98.014373779296875, 216669.046875), (98.512565612792969, 1313131.75), (108.95846557617188, 87666.3046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UYIAUFVPRSSBGY-UWTATZPHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.0458563673E-4,"UYIAUFVPRSSBGY-UWTATZPHSA-N",125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,125287,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H5FO3",{"$nulls":3},"InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",{"$nulls":6},108.02227224,"(2S)-3-fluoro-2-hydroxypropanoic acid","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)","UYIAUFVPRSSBGY-UHFFFAOYSA-N","InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1","UYIAUFVPRSSBGY-UWTATZPHSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
[109,10.620957,26562030,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935237884521484, 217756.265625), (66.491462707519531, 651069.0), (68.994308471679688, 233889.28125), (70.913360595703125, 150001.65625), (70.942626953125, 270228.09375), (71.047325134277344, 137875.40625), (71.511299133300781, 143074.6875), (71.940956115722656, 148197.5625), (72.937896728515625, 2102728.25), (77.001945495605469, 265810.0625), (77.999443054199219, 2201143.5), (78.860420227050781, 147260.375), (83.700485229492188, 150807.53125), (86.007041931152344, 7632259.5), (86.012321472167969, 273429.875), (86.506370544433594, 877189.5), (87.004684448242188, 49477828.0), (89.507369995117188, 203774.015625), (90.948272705078125, 1431067.375), (93.004890441894531, 224107.609375), (95.012306213378906, 1490076.5), (96.009872436523438, 11193512.0), (97.407096862792969, 150785.5625), (97.515060424804688, 744897.0), (98.512588500976562, 5123340.0), (99.948249816894531, 145162.390625), (100.58319854736328, 147486.53125), (102.72142028808594, 145893.28125), (108.95870208740234, 906652.9375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJOOHPMOJXWVHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.90528701463E-3,"IJOOHPMOJXWVHK-UHFFFAOYSA-N",48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,48640,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H9ClSi",{"$nulls":3},"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",{"$nulls":6},108.016204498,"Chlorotrimethylsilane","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N","InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","IJOOHPMOJXWVHK-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,4771,"D","GenotypeAN2",-39590.8645917,15368.404405,-2.57612069207,0.049665160216,"109.0228@3.31",0.286302554471,3.31]
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0.00054857990946]",0.000353824213497,"GETTZEONDQJALK-UHFFFAOYSA-N",34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00378053141095,"d":"3.78E-03"},"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,186583,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJQJZRIBPVDBOR-VIFPVBQESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00733871927761,"NJQJZRIBPVDBOR-VIFPVBQESA-N",179566,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,179566,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCWFGFMJOMQLJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.07839387228E-3,"CDCWFGFMJOMQLJ-UHFFFAOYSA-N",185079,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,185079,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00768532084806,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0102527798131,"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLBDLDNTMMZHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0404829045341,"LLLBDLDNTMMZHL-UHFFFAOYSA-N",173388,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,173388,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IIUXKFHSJIUAFU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.81691893439E-4,"IIUXKFHSJIUAFU-UHFFFAOYSA-N",166344,null,null,"No description","C9H6O2","HMDB32912","http://www.hmdb.ca/metabolites/HMDB32912",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,123388,"http://pubchem.ncbi.nlm.nih.gov/compound/123388","hmdb","Ethyl methyl disulfide///Methyl ethyl disulfide///(methyldisulfanyl)ethane///20333-39-5///Methyl ethyl disulphide///Disulfide, ethyl methyl///2,3-Dithiapentane///Methyl ethyl persulfide///AC1L3WGX///ETHYLMETHYLDISULFIDE///SCHEMBL83094///1-(Methyldisulfanyl)ethane #///Jsp004157///CTK4E3953///XLTBPTGNNLIKRW-UHFFFAOYSA-N///UNII-13370B0F26///ZINC2581442///Ethanesulfenothioic acid, methyl ester///AKOS006276326///KB-51617///OR036100///OR239944///SC-96524///13370B0F26///Disulfide,ethyl methyl (6CI,7CI,8CI,9CI)///A814461///I09-0168",null,166344,null,null,"No description","C9H6O2","HMDB32912","http://www.hmdb.ca/metabolites/HMDB32912",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,123388,"http://pubchem.ncbi.nlm.nih.gov/compound/123388","hmdb","Ethyl methyl disulfide///Methyl ethyl disulfide///(methyldisulfanyl)ethane///20333-39-5///Methyl ethyl disulphide///Disulfide, ethyl methyl///2,3-Dithiapentane///Methyl ethyl persulfide///AC1L3WGX///ETHYLMETHYLDISULFIDE///SCHEMBL83094///1-(Methyldisulfanyl)ethane #///Jsp004157///CTK4E3953///XLTBPTGNNLIKRW-UHFFFAOYSA-N///UNII-13370B0F26///ZINC2581442///Ethanesulfenothioic acid, methyl ester///AKOS006276326///KB-51617///OR036100///OR239944///SC-96524///13370B0F26///Disulfide,ethyl methyl (6CI,7CI,8CI,9CI)///A814461///I09-0168",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQZZFVDIZRWADY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0107822079697,"d":"1.08E-02"},"IQZZFVDIZRWADY-UHFFFAOYSA-N",50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2","HMDB31317","http://www.hmdb.ca/metabolites/HMDB31317",null,"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2","HMDB31317","http://www.hmdb.ca/metabolites/HMDB31317",null,"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTAFHZMPRISVEM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00997587494053,"OTAFHZMPRISVEM-UHFFFAOYSA-N",89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADDZHRRCUWNSCS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0382554631722,"ADDZHRRCUWNSCS-UHFFFAOYSA-N",1381,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,1381,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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0.00054857990946]",0.0128879956285,"XNERWVPQCYSMLC-UHFFFAOYSA-N",142186,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,142186,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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0.00054857990946]",{"v":0.000511816101313,"d":"5.12E-04"},"YNFYCBDMMKUYKX-UHFFFAOYSA-N",148821,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H10O2S",{"$nulls":3},"InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",{"$nulls":3},146.04015056,"2-Tetrahydrothiopheneacetic acid","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",0,1,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,148821,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H10O2S",{"$nulls":3},"InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",{"$nulls":3},146.04015056,"2-Tetrahydrothiopheneacetic 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0.00054857990946]",{"v":3.91350117485e-06,"d":"3.91E-06"},"WNVQBUHCOYRLPA-UHFFFAOYSA-N",135711,"CHEBI:36955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36955",null,"C3H6N4O3","HMDB31317","http://www.hmdb.ca/metabolites/HMDB31317",null,"InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",{"$nulls":6},146.043990052,"Triuret","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",0,1,0,68400,"http://pubchem.ncbi.nlm.nih.gov/compound/68400","chebi///wikidata","Triuret///Carbonyldiurea///Dicarbamylurea///Diimidotricarbonic diamide///1,3-dicarbamylurea///556-99-0///Tricarbonodiimidic diamide///Urea, N,N''-carbonylbis-///N,N'-bis(aminocarbonyl)urea///[(carbamoylamino)carbonyl]urea///2,4-diimidotricarbonic diamide///Urea, N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 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N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 29081///NSC-29081///AKOS006340624///MCULE-9269358670///NE57071///A065///OR039497///OR284533",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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0.00054857990946]",1.06595145486E-3,"OKVJCVWFVRATSG-UHFFFAOYSA-N",88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBCATMYQYDCTIZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.09313867888E-3,"d":"1.09E-03"},"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJBGVAIXGHZIDY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.79876222729e-05,"d":"3.80E-05"},"RJBGVAIXGHZIDY-UHFFFAOYSA-N",107116,{"$nulls":3},"C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,107116,{"$nulls":3},"C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00109870821358,"FUCUVXOXNOUYJN-UHFFFAOYSA-N",31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484",null,"C7H8O2","HMDB31317","http://www.hmdb.ca/metabolites/HMDB31317",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,15380,"http://pubchem.ncbi.nlm.nih.gov/compound/15380","chebi","Bis(methylthio)methane///1618-26-4///Bis(methylsulfanyl)methane///Formaldehyde dimethyl mercaptal///2,4-DITHIAPENTANE///Bis(methylmercapto)methane///Methane, bis(methylthio)-///Dimethylthiomethane///Methylenebis(methyl sulfide)///CH3SCH2SCH3///Thioformaldehyde dimethylacetal///NSC 96010///Bis[methylmercapto]methane///Methylenebis[methyl sulfide]///bis-(Methylthio)methane///ACMC-1BO6A///AC1L25RX///KSC492K6D///SCHEMBL570237///UNII-128SGX814T///W387800_ALDRICH///226335_ALDRICH///C3H8S2///Thioformaldehyde dimethyl acetal///Jsp003233///47653_FLUKA///CTK3J2561///LOCDPORVFVOGCR-UHFFFAOYSA-///LOCDPORVFVOGCR-UHFFFAOYSA-N///Thioformaldehyde dimethylthioacetal///128SGX814T///NSC96010///ZINC1621620///EINECS 216-577-9///8183AA///ANW-21957///NSC-96010///ZINC01621620///AKOS015897414///AK117057///AN-49544///CJ-05802///CJ-26146///KB-48078///OR021587///B1204///FT-0623076///A810297///I09-0173///InChI=1/C3H8S2/c1-4-3-5-2/h3H2,1-2H3",null,31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484",null,"C7H8O2","HMDB31317","http://www.hmdb.ca/metabolites/HMDB31317",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,15380,"http://pubchem.ncbi.nlm.nih.gov/compound/15380","chebi","Bis(methylthio)methane///1618-26-4///Bis(methylsulfanyl)methane///Formaldehyde dimethyl mercaptal///2,4-DITHIAPENTANE///Bis(methylmercapto)methane///Methane, bis(methylthio)-///Dimethylthiomethane///Methylenebis(methyl sulfide)///CH3SCH2SCH3///Thioformaldehyde dimethylacetal///NSC 96010///Bis[methylmercapto]methane///Methylenebis[methyl sulfide]///bis-(Methylthio)methane///ACMC-1BO6A///AC1L25RX///KSC492K6D///SCHEMBL570237///UNII-128SGX814T///W387800_ALDRICH///226335_ALDRICH///C3H8S2///Thioformaldehyde dimethyl acetal///Jsp003233///47653_FLUKA///CTK3J2561///LOCDPORVFVOGCR-UHFFFAOYSA-///LOCDPORVFVOGCR-UHFFFAOYSA-N///Thioformaldehyde dimethylthioacetal///128SGX814T///NSC96010///ZINC1621620///EINECS 216-577-9///8183AA///ANW-21957///NSC-96010///ZINC01621620///AKOS015897414///AK117057///AN-49544///CJ-05802///CJ-26146///KB-48078///OR021587///B1204///FT-0623076///A810297///I09-0173///InChI=1/C3H8S2/c1-4-3-5-2/h3H2,1-2H3",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCZNDDDSXXMRST-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.07690072159E-3,"HCZNDDDSXXMRST-UHFFFAOYSA-N",185048,"CHEBI:38829","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38829","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,16722147,"http://pubchem.ncbi.nlm.nih.gov/compound/16722147","chebi","(ethylsulfanyl)methanethiol///formaldehyde ethyl dithiohemiacetal///(ethylthio)methanethiol///SCHEMBL1470687///CHEBI:38829",null,185048,"CHEBI:38829","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38829","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,16722147,"http://pubchem.ncbi.nlm.nih.gov/compound/16722147","chebi","(ethylsulfanyl)methanethiol///formaldehyde ethyl dithiohemiacetal///(ethylthio)methanethiol///SCHEMBL1470687///CHEBI:38829",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BVJSUAQZOZWCKN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.06595145486E-3,"BVJSUAQZOZWCKN-UHFFFAOYSA-N",12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCPORNAVHSWTOJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.91982400947E-5,"d":"4.92E-05"},"HCPORNAVHSWTOJ-UHFFFAOYSA-N",40121,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,40121,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHGVFZTZFXWLCP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.41885375556e-05,"d":"5.42E-05"},"LHGVFZTZFXWLCP-UHFFFAOYSA-N",67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",{"$nulls":3},"LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",{"$nulls":3},"LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SITZRXZBFQSDJO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.04956893285E-3,"SITZRXZBFQSDJO-UHFFFAOYSA-N",113606,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,113606,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXHJRNVPNQKMLR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00123612372886,"QXHJRNVPNQKMLR-UHFFFAOYSA-N",103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQOJTGSBENZIOL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.65895551848e-05,"d":"2.66E-05"},"IQOJTGSBENZIOL-UHFFFAOYSA-N",50556,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,50556,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFJLCGVTHRGAH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.20825586442e-05,"d":"4.21E-05"},"KEFJLCGVTHRGAH-UHFFFAOYSA-N",60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIPPWFOQEKKFEE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00109379235195,"OIPPWFOQEKKFEE-UHFFFAOYSA-N",87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CQRYARSYNCAZFO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 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2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl 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alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.51167315581E-5,"d":"4.51E-05"},"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NWVVVBRKAWDGAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.51167315581E-5,"d":"4.51E-05"},"NWVVVBRKAWDGAB-UHFFFAOYSA-N",84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LEPIIFKETJFCNZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.16305632383e-05,"d":"2.16E-05"},"LEPIIFKETJFCNZ-UHFFFAOYSA-N",176912,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,176912,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VGMSDNNHNVSXEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.3052748337E-4,"VGMSDNNHNVSXEL-UHFFFAOYSA-N",191050,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,191050,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LAIIYRQVJVODPJ-SSDOTTSWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.06288924976E-3,"LAIIYRQVJVODPJ-SSDOTTSWSA-N",181126,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,181126,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XCSQXCKDEVRTHN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00105468760816,"XCSQXCKDEVRTHN-UHFFFAOYSA-N",139500,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,139500,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CNHDIAIOKMXOLK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.0982573528E-3,"d":"1.10E-03"},"CNHDIAIOKMXOLK-UHFFFAOYSA-N",16808,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,16808,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PGSWEKYNAOWQDF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00109760367973,"PGSWEKYNAOWQDF-UHFFFAOYSA-N",93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNYDIAAMUCQQDE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.0982573528E-3,"FNYDIAAMUCQQDE-UHFFFAOYSA-N",30107,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,30107,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MYDVJLOKNIAHPH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.65146208066E-5,"d":"1.65E-05"},"MYDVJLOKNIAHPH-UHFFFAOYSA-N",78299,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,78299,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,128329,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJBPQOAHJORLDU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.65146208066E-5,"d":"1.65E-05"},"NJBPQOAHJORLDU-UHFFFAOYSA-N",177583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,177583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.7607279,2973325,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972637176513672, 1600.1920166015625), (55.935367584228516, 2278.342529296875), (60.045345306396484, 3230.6416015625), (64.928153991699219, 12388.7080078125), (64.955680847167969, 1571.10888671875), (65.039512634277344, 7845.24560546875), (74.057449340820312, 1766.56591796875), (76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XIWMTQIUUWJNRP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.55378018809e-05,"d":"2.55E-05"},"XIWMTQIUUWJNRP-UHFFFAOYSA-N",141191,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,141191,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(76.996307373046875, 1873.052978515625), (78.997848510742188, 4442.88525390625), (82.080047607421875, 1585.247802734375), (82.476814270019531, 14144.71484375), (83.008888244628906, 1712.0125732421875), (83.013481140136719, 13383.0009765625), (86.060920715332031, 2505.443115234375), (88.040054321289062, 7749.25341796875), (88.969306945800781, 1725.1256103515625), (91.054946899414062, 153637.734375), (91.481979370117188, 27660.494140625), (92.018745422363281, 11525.9365234375), (92.058349609375, 8004.095703125), (93.984458923339844, 2263.11181640625), (97.00823974609375, 42681.8203125), (100.02239990234375, 4403.53662109375), (100.11281585693359, 1647.96142578125), (100.48739624023438, 9201.9951171875), (102.98968505859375, 17469.3671875), (103.05477142333984, 2988.778076171875), (104.90827178955078, 14216.2763671875), (105.07057189941406, 2702.90771484375), (105.95493316650391, 9301.3505859375), (106.05073547363281, 1992.2308349609375), (111.99510955810547, 9204.2021484375), (118.06558990478516, 52691.296875), (118.07401275634766, 2615.537109375), (119.04959869384766, 486220.25), (120.02391815185547, 15531.8291015625), (120.04458618164062, 7606.634765625), (120.05300140380859, 22046.857421875), (121.96659088134766, 2062.26904296875), (122.01996612548828, 20344.1015625), (123.02297973632812, 10346.34765625), (123.96478271484375, 74873.0234375), (124.01531219482422, 116018.359375), (128.95106506347656, 12795.7880859375), (130.00828552246094, 15052.0537109375), (130.06533813476562, 7393.66162109375), (142.02645874023438, 12819.365234375), (146.06051635742188, 37198.81640625), (146.96136474609375, 7153.35888671875), (146.98129272460938, 3589.7255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDBUORNHWAZSNU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.30292416132e-05,"d":"3.30E-05"},"GDBUORNHWAZSNU-UHFFFAOYSA-N",34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_APOPSBQCJFDMQQ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.3673195187E-5,"d":"1.37E-05"},"APOPSBQCJFDMQQ-UHFFFAOYSA-N",4512,"CHEBI:2103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2103",null,"C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",null,"C11117","http://www.genome.jp/dbget-bin/www_bget?C11117",null,null,"CPD-385",146.032756672,"5-N-Methyloxaluric acid","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",0,1,0,443075,"http://pubchem.ncbi.nlm.nih.gov/compound/443075","chebi","5-N-Methyloxaluric acid///C11117///AC1L9E02///CHEBI:2103///AKOS006350093///2-(methylcarbamoylamino)-2-oxoacetic acid",null,4512,"CHEBI:2103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2103",null,"C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",null,"C11117","http://www.genome.jp/dbget-bin/www_bget?C11117",null,null,"CPD-385",146.032756672,"5-N-Methyloxaluric acid","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",0,1,0,443075,"http://pubchem.ncbi.nlm.nih.gov/compound/443075","chebi","5-N-Methyloxaluric acid///C11117///AC1L9E02///CHEBI:2103///AKOS006350093///2-(methylcarbamoylamino)-2-oxoacetic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NHOKUDODDWSIAJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00443578048379,"NHOKUDODDWSIAJ-UHFFFAOYSA-N",80698,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,80698,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJFKXWQDHFYKFK-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.38745030509e-05,"d":"3.39E-05"},"AJFKXWQDHFYKFK-UPHRSURJSA-N",2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UCUUMUFWVSUBOL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.92982682431E-5,"d":"6.93E-05"},"UCUUMUFWVSUBOL-UHFFFAOYSA-N",119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GETTZEONDQJALK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.65604802418E-4,"GETTZEONDQJALK-UHFFFAOYSA-N",34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00568804177286,"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,186583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJQJZRIBPVDBOR-VIFPVBQESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0117067453461,"d":"1.17E-02"},"NJQJZRIBPVDBOR-VIFPVBQESA-N",179566,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,179566,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCWFGFMJOMQLJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.44048942975E-3,"CDCWFGFMJOMQLJ-UHFFFAOYSA-N",185079,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,185079,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0118847689887,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0161079819276,"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLBDLDNTMMZHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0647675134353,"LLLBDLDNTMMZHL-UHFFFAOYSA-N",173388,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,173388,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQZZFVDIZRWADY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0168615889253,"IQZZFVDIZRWADY-UHFFFAOYSA-N",50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTAFHZMPRISVEM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0155967674355,"OTAFHZMPRISVEM-UHFFFAOYSA-N",89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADDZHRRCUWNSCS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0610123913118,"d":"6.10E-02"},"ADDZHRRCUWNSCS-UHFFFAOYSA-N",1381,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,1381,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XNERWVPQCYSMLC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.019789973237,"XNERWVPQCYSMLC-UHFFFAOYSA-N",142186,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,142186,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNFYCBDMMKUYKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000188389535748,"YNFYCBDMMKUYKX-UHFFFAOYSA-N",148821,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383",null,"C6H10O2S","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",null,null,"CPD-385",146.04015056,"2-Tetrahydrothiopheneacetic acid","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",0,1,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,148821,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383",null,"C6H10O2S","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",null,null,"CPD-385",146.04015056,"2-Tetrahydrothiopheneacetic acid","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",0,1,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FCDCVDDFZHJGKZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.53920612509E-3,"FCDCVDDFZHJGKZ-UHFFFAOYSA-N",27346,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H10O2S","HMDB40237","http://www.hmdb.ca/metabolites/HMDB40237",null,"InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",{"$nulls":6},146.04015056,"2-methoxy-2-methylthiolan-3-one","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",0,1,0,526189,"http://pubchem.ncbi.nlm.nih.gov/compound/526189","hmdb","2-methoxy-2-methylthiolan-3-one///2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone///AC1LB12K///FCDCVDDFZHJGKZ-UHFFFAOYSA-N///Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone",null,27346,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H10O2S","HMDB40237","http://www.hmdb.ca/metabolites/HMDB40237",null,"InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",{"$nulls":6},146.04015056,"2-methoxy-2-methylthiolan-3-one","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",0,1,0,526189,"http://pubchem.ncbi.nlm.nih.gov/compound/526189","hmdb","2-methoxy-2-methylthiolan-3-one///2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone///AC1LB12K///FCDCVDDFZHJGKZ-UHFFFAOYSA-N///Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WNVQBUHCOYRLPA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.62574716753e-05,"d":"7.63E-05"},"WNVQBUHCOYRLPA-UHFFFAOYSA-N",135711,"CHEBI:36955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36955",null,"C3H6N4O3","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.043990052,"Triuret","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",0,1,0,68400,"http://pubchem.ncbi.nlm.nih.gov/compound/68400","chebi///wikidata","Triuret///Carbonyldiurea///Dicarbamylurea///Diimidotricarbonic diamide///1,3-dicarbamylurea///556-99-0///Tricarbonodiimidic diamide///Urea, N,N''-carbonylbis-///N,N'-bis(aminocarbonyl)urea///[(carbamoylamino)carbonyl]urea///2,4-diimidotricarbonic diamide///Urea, N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 29081///NSC-29081///AKOS006340624///MCULE-9269358670///NE57071///A065///OR039497///OR284533",null,135711,"CHEBI:36955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36955",null,"C3H6N4O3","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.043990052,"Triuret","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",0,1,0,68400,"http://pubchem.ncbi.nlm.nih.gov/compound/68400","chebi///wikidata","Triuret///Carbonyldiurea///Dicarbamylurea///Diimidotricarbonic diamide///1,3-dicarbamylurea///556-99-0///Tricarbonodiimidic diamide///Urea, N,N''-carbonylbis-///N,N'-bis(aminocarbonyl)urea///[(carbamoylamino)carbonyl]urea///2,4-diimidotricarbonic diamide///Urea, N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 29081///NSC-29081///AKOS006340624///MCULE-9269358670///NE57071///A065///OR039497///OR284533",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SMEDVXJKKOXLCP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.53182949891E-6,"d":"8.53E-06"},"SMEDVXJKKOXLCP-UHFFFAOYSA-N",114360,"CHEBI:38042","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38042","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H3N3O3",{"$nulls":3},"InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",{"$nulls":6},129.017440956,"cyamelide","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",0,1,0,12305305,"http://pubchem.ncbi.nlm.nih.gov/compound/12305305","chebi","cyamelide///1,3,5-trioxane-2,4,6-triimine///Cyamelid///462-02-2///UNII-AJA92R648N///SCHEMBL274761///AJA92R648N///CHEBI:38042///CTK1D8317///HE241247",null,114360,"CHEBI:38042","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38042","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H3N3O3",{"$nulls":3},"InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",{"$nulls":6},129.017440956,"cyamelide","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",0,1,0,12305305,"http://pubchem.ncbi.nlm.nih.gov/compound/12305305","chebi","cyamelide///1,3,5-trioxane-2,4,6-triimine///Cyamelid///462-02-2///UNII-AJA92R648N///SCHEMBL274761///AJA92R648N///CHEBI:38042///CTK1D8317///HE241247",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZFSLODLOARCGLH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.05602689123e-05,"d":"5.06E-05"},"ZFSLODLOARCGLH-UHFFFAOYSA-N",153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OKVJCVWFVRATSG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00172584575433,"OKVJCVWFVRATSG-UHFFFAOYSA-N",88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBCATMYQYDCTIZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00168246687751,"d":"1.68E-03"},"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJBGVAIXGHZIDY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.08480868706e-05,"d":"2.08E-05"},"RJBGVAIXGHZIDY-UHFFFAOYSA-N",107116,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,107116,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00176604009832,"FUCUVXOXNOUYJN-UHFFFAOYSA-N",31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCZNDDDSXXMRST-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00190349347158,"d":"1.90E-03"},"HCZNDDDSXXMRST-UHFFFAOYSA-N",185048,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,185048,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCPORNAVHSWTOJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.87922204724e-05,"d":"3.88E-05"},"HCPORNAVHSWTOJ-UHFFFAOYSA-N",40121,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,40121,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHGVFZTZFXWLCP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.84427702744e-05,"d":"7.84E-05"},"LHGVFZTZFXWLCP-UHFFFAOYSA-N",67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-ICWBMWKASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00176604009832,"FUCUVXOXNOUYJN-ICWBMWKASA-N",31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351","LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782","CPD-385",124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351","LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782","CPD-385",124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SITZRXZBFQSDJO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.67014008231E-3,"d":"1.67E-03"},"SITZRXZBFQSDJO-UHFFFAOYSA-N",113606,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,113606,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXHJRNVPNQKMLR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00172678660222,"QXHJRNVPNQKMLR-UHFFFAOYSA-N",103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VTFRDZFVCKUXNE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.9134830961E-3,"VTFRDZFVCKUXNE-UHFFFAOYSA-N",130533,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB38963","http://www.hmdb.ca/metabolites/HMDB38963",null,"InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"4,6-Heptadiyne-1,3-diol","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",0,1,0,85627657,"http://pubchem.ncbi.nlm.nih.gov/compound/85627657","hmdb","4,6-Heptadiyne-1,3-diol",null,130533,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB38963","http://www.hmdb.ca/metabolites/HMDB38963",null,"InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"4,6-Heptadiyne-1,3-diol","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",0,1,0,85627657,"http://pubchem.ncbi.nlm.nih.gov/compound/85627657","hmdb","4,6-Heptadiyne-1,3-diol",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQOJTGSBENZIOL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.07842823151e-05,"d":"4.08E-05"},"IQOJTGSBENZIOL-UHFFFAOYSA-N",50556,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,50556,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFJLCGVTHRGAH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.88397476623e-05,"d":"2.88E-05"},"KEFJLCGVTHRGAH-UHFFFAOYSA-N",60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIPPWFOQEKKFEE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.69911423538E-3,"OIPPWFOQEKKFEE-UHFFFAOYSA-N",87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CQRYARSYNCAZFO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00174058971304,"d":"1.74E-03"},"CQRYARSYNCAZFO-UHFFFAOYSA-N",17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-VNKDHWASSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00176604009832,"FUCUVXOXNOUYJN-VNKDHWASSA-N",31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.23753431482e-05,"d":"5.24E-05"},"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NWVVVBRKAWDGAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.86407626715E-5,"d":"2.86E-05"},"NWVVVBRKAWDGAB-UHFFFAOYSA-N",84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LEPIIFKETJFCNZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.43286655207e-06,"d":"8.43E-06"},"LEPIIFKETJFCNZ-UHFFFAOYSA-N",176912,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,176912,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VGMSDNNHNVSXEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000213746303094,"d":"2.14E-04"},"VGMSDNNHNVSXEL-UHFFFAOYSA-N",191050,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,191050,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LAIIYRQVJVODPJ-SSDOTTSWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00168076430523,"LAIIYRQVJVODPJ-SSDOTTSWSA-N",181126,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,181126,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XCSQXCKDEVRTHN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00168012966776,"XCSQXCKDEVRTHN-UHFFFAOYSA-N",139500,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,139500,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CNHDIAIOKMXOLK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.69245646026E-3,"d":"1.69E-03"},"CNHDIAIOKMXOLK-UHFFFAOYSA-N",16808,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,16808,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1320251,11563397,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.368385314941406, 5327.58349609375), (57.329124450683594, 5296.29296875), (59.704154968261719, 4652.89599609375), (64.928276062011719, 8173.33203125), (64.955543518066406, 6897.5458984375), (65.039520263671875, 34606.35546875), (65.781585693359375, 5681.0830078125), (72.184623718261719, 5788.0634765625), (82.47686767578125, 5654.5498046875), (83.013542175292969, 7853.22265625), (87.044586181640625, 7636.33740234375), (88.040237426757812, 11175.314453125), (91.054977416992188, 553963.875), (91.482192993164062, 13184.8759765625), (92.058120727539062, 9520.5146484375), (97.008323669433594, 34235.53515625), (100.02196502685547, 8195.7900390625), (102.98999786376953, 8488.5400390625), (104.90886688232422, 9211.009765625), (106.05023193359375, 7861.47607421875), (118.06547546386719, 42371.9453125), (119.04967498779297, 1786022.5), (120.02457427978516, 12777.08203125), (120.04526519775391, 13820.8955078125), (120.0531005859375, 50278.52734375), (122.01969146728516, 13233.806640625), (123.02248382568359, 5465.59814453125), (123.96473693847656, 56726.1875), (124.01526641845703, 101721.828125), (128.95146179199219, 40633.2265625), (130.00808715820312, 21344.3359375), (146.06050109863281, 41854.7890625), (146.96235656738281, 5989.1806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PGSWEKYNAOWQDF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00169954368287,"PGSWEKYNAOWQDF-UHFFFAOYSA-N",93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJFKXWQDHFYKFK-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.13068712173e-05,"d":"5.13E-05"},"AJFKXWQDHFYKFK-UPHRSURJSA-N",2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UCUUMUFWVSUBOL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.96372868389e-06,"d":"3.96E-06"},"UCUUMUFWVSUBOL-UHFFFAOYSA-N",119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GETTZEONDQJALK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000274263783746,"d":"2.74E-04"},"GETTZEONDQJALK-UHFFFAOYSA-N",34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.82462851689E-3,"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,186583,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJQJZRIBPVDBOR-VIFPVBQESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00790064885033,"NJQJZRIBPVDBOR-VIFPVBQESA-N",179566,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,179566,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCWFGFMJOMQLJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00140542022996,"d":"1.41E-03"},"CDCWFGFMJOMQLJ-UHFFFAOYSA-N",185079,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,185079,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00818269235168,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0106884456881,"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLBDLDNTMMZHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0436031723391,"d":"4.36E-02"},"LLLBDLDNTMMZHL-UHFFFAOYSA-N",173388,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,173388,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IIUXKFHSJIUAFU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000414042897248,"IIUXKFHSJIUAFU-UHFFFAOYSA-N",166344,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,166344,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,1381,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XNERWVPQCYSMLC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0152939578936,"d":"1.53E-02"},"XNERWVPQCYSMLC-UHFFFAOYSA-N",142186,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,142186,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNFYCBDMMKUYKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.01474111576E-6,"d":"2.01E-06"},"YNFYCBDMMKUYKX-UHFFFAOYSA-N",148821,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H10O2S",{"$nulls":3},"InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",{"$nulls":3},146.04015056,"2-Tetrahydrothiopheneacetic acid","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",0,1,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,148821,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H10O2S",{"$nulls":3},"InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",{"$nulls":3},146.04015056,"2-Tetrahydrothiopheneacetic acid","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",0,1,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FCDCVDDFZHJGKZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00231836985467,"FCDCVDDFZHJGKZ-UHFFFAOYSA-N",27346,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H10O2S","HMDB40237","http://www.hmdb.ca/metabolites/HMDB40237",null,"InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.04015056,"2-methoxy-2-methylthiolan-3-one","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",0,1,0,526189,"http://pubchem.ncbi.nlm.nih.gov/compound/526189","hmdb","2-methoxy-2-methylthiolan-3-one///2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone///AC1LB12K///FCDCVDDFZHJGKZ-UHFFFAOYSA-N///Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone",null,27346,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C6H10O2S","HMDB40237","http://www.hmdb.ca/metabolites/HMDB40237",null,"InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.04015056,"2-methoxy-2-methylthiolan-3-one","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",0,1,0,526189,"http://pubchem.ncbi.nlm.nih.gov/compound/526189","hmdb","2-methoxy-2-methylthiolan-3-one///2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone///AC1LB12K///FCDCVDDFZHJGKZ-UHFFFAOYSA-N///Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZFSLODLOARCGLH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.35287162612e-05,"d":"3.35E-05"},"ZFSLODLOARCGLH-UHFFFAOYSA-N",153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OKVJCVWFVRATSG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.35203219669E-3,"OKVJCVWFVRATSG-UHFFFAOYSA-N",88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBCATMYQYDCTIZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.40420706057E-3,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJBGVAIXGHZIDY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.26075035703e-05,"d":"4.26E-05"},"RJBGVAIXGHZIDY-UHFFFAOYSA-N",107116,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,107116,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00149001919281,"FUCUVXOXNOUYJN-UHFFFAOYSA-N",31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCZNDDDSXXMRST-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0013694968563,"HCZNDDDSXXMRST-UHFFFAOYSA-N",185048,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,185048,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BVJSUAQZOZWCKN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.35203219669E-3,"BVJSUAQZOZWCKN-UHFFFAOYSA-N",12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCPORNAVHSWTOJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.05120736382e-05,"d":"4.05E-05"},"HCPORNAVHSWTOJ-UHFFFAOYSA-N",40121,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,40121,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHGVFZTZFXWLCP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.76972414066e-05,"d":"5.77E-05"},"LHGVFZTZFXWLCP-UHFFFAOYSA-N",67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-ICWBMWKASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00149001919281,"FUCUVXOXNOUYJN-ICWBMWKASA-N",31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",{"$nulls":3},"LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",{"$nulls":3},"LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SITZRXZBFQSDJO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0013521105129,"SITZRXZBFQSDJO-UHFFFAOYSA-N",113606,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,113606,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXHJRNVPNQKMLR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00150338253742,"d":"1.50E-03"},"QXHJRNVPNQKMLR-UHFFFAOYSA-N",103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VTFRDZFVCKUXNE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00133590872877,"VTFRDZFVCKUXNE-UHFFFAOYSA-N",130533,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB38963","http://www.hmdb.ca/metabolites/HMDB38963",null,"InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4,6-Heptadiyne-1,3-diol","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",0,1,0,85627657,"http://pubchem.ncbi.nlm.nih.gov/compound/85627657","hmdb","4,6-Heptadiyne-1,3-diol",null,130533,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB38963","http://www.hmdb.ca/metabolites/HMDB38963",null,"InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4,6-Heptadiyne-1,3-diol","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",0,1,0,85627657,"http://pubchem.ncbi.nlm.nih.gov/compound/85627657","hmdb","4,6-Heptadiyne-1,3-diol",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQOJTGSBENZIOL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.45761383081e-05,"d":"2.46E-05"},"IQOJTGSBENZIOL-UHFFFAOYSA-N",50556,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,50556,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 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(140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFJLCGVTHRGAH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.78637611684e-05,"d":"4.79E-05"},"KEFJLCGVTHRGAH-UHFFFAOYSA-N",60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIPPWFOQEKKFEE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00139981358046,"OIPPWFOQEKKFEE-UHFFFAOYSA-N",87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CQRYARSYNCAZFO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00134611890462,"CQRYARSYNCAZFO-UHFFFAOYSA-N",17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-VNKDHWASSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00149001919281,"FUCUVXOXNOUYJN-VNKDHWASSA-N",31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.04141850635e-05,"d":"5.04E-05"},"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NWVVVBRKAWDGAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.04141850635e-05,"d":"5.04E-05"},"NWVVVBRKAWDGAB-UHFFFAOYSA-N",84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LEPIIFKETJFCNZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.52438872093e-05,"d":"1.52E-05"},"LEPIIFKETJFCNZ-UHFFFAOYSA-N",176912,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,176912,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VGMSDNNHNVSXEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.59233176922E-4,"VGMSDNNHNVSXEL-UHFFFAOYSA-N",191050,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,191050,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LAIIYRQVJVODPJ-SSDOTTSWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.34469946647E-3,"LAIIYRQVJVODPJ-SSDOTTSWSA-N",181126,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,181126,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CNHDIAIOKMXOLK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.39158930235E-3,"CNHDIAIOKMXOLK-UHFFFAOYSA-N",16808,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, 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benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,16808,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, 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benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PGSWEKYNAOWQDF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.39598278246E-3,"PGSWEKYNAOWQDF-UHFFFAOYSA-N",93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNYDIAAMUCQQDE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.40118334473E-3,"FNYDIAAMUCQQDE-UHFFFAOYSA-N",30107,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",{"$nulls":5},"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,30107,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",{"$nulls":5},"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,128329,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJBPQOAHJORLDU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.07895318081E-5,"d":"1.08E-05"},"NJBPQOAHJORLDU-UHFFFAOYSA-N",177583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,177583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6288491,4351790.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.054965972900391, 1984.2508544921875), (60.987422943115234, 2549.37060546875), (64.92816162109375, 20218.083984375), (64.955802917480469, 3928.80126953125), (65.0396728515625, 14509.6025390625), (76.971519470214844, 2153.1279296875), (77.560134887695312, 2095.48974609375), (78.997871398925781, 4908.396484375), (82.476852416992188, 10928.7392578125), (82.989570617675781, 2232.2529296875), (83.013496398925781, 15066.5029296875), (86.061126708984375, 2378.279052734375), (90.703506469726562, 2181.534423828125), (91.05499267578125, 274689.84375), (91.482192993164062, 21706.76171875), (92.01873779296875, 22096.732421875), (92.058059692382812, 7836.34716796875), (93.984527587890625, 4165.45849609375), (97.008277893066406, 18414.873046875), (100.48737335205078, 14099.42578125), (102.98992156982422, 16771.619140625), (103.49176788330078, 2292.822265625), (104.90840911865234, 22863.44140625), (105.07035827636719, 3375.894287109375), (105.95443725585938, 4681.8291015625), (109.26325225830078, 2046.8006591796875), (110.44061279296875, 2098.152587890625), (111.99508666992188, 14869.900390625), (114.49847412109375, 2552.914306640625), (118.06562805175781, 29407.681640625), (119.04965972900391, 742494.5625), (120.05286407470703, 31293.06640625), (122.01960754394531, 34301.3671875), (123.02333068847656, 8095.8662109375), (123.96486663818359, 94743.6953125), (124.015380859375, 318261.125), (140.64622497558594, 2371.38623046875), (142.02581787109375, 24768.205078125), (146.06062316894531, 16652.91796875), (146.98017883300781, 3010.828369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XIWMTQIUUWJNRP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.94365839814e-05,"d":"2.94E-05"},"XIWMTQIUUWJNRP-UHFFFAOYSA-N",141191,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,141191,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJFKXWQDHFYKFK-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000964596943707,"AJFKXWQDHFYKFK-UPHRSURJSA-N",2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UCUUMUFWVSUBOL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00137227246546,"UCUUMUFWVSUBOL-UHFFFAOYSA-N",119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GETTZEONDQJALK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00654580218024,"GETTZEONDQJALK-UHFFFAOYSA-N",34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0239003217528,"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,186583,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), 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7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJQJZRIBPVDBOR-VIFPVBQESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.148559895608,"NJQJZRIBPVDBOR-VIFPVBQESA-N",179566,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol 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description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol 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(83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 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description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS 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8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable 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1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), 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2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), 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7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.369426890458,"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 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150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLBDLDNTMMZHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.586696056879,"LLLBDLDNTMMZHL-UHFFFAOYSA-N",173388,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,173388,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQZZFVDIZRWADY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.378088564963,"IQZZFVDIZRWADY-UHFFFAOYSA-N",50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, 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[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTAFHZMPRISVEM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.417608205664,"OTAFHZMPRISVEM-UHFFFAOYSA-N",89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADDZHRRCUWNSCS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.465907111039,"d":"4.66E-01"},"ADDZHRRCUWNSCS-UHFFFAOYSA-N",1381,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,1381,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XNERWVPQCYSMLC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.137932527403,"XNERWVPQCYSMLC-UHFFFAOYSA-N",142186,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,142186,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WNVQBUHCOYRLPA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.73810815006e-06,"d":"1.74E-06"},"WNVQBUHCOYRLPA-UHFFFAOYSA-N",135711,"CHEBI:36955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36955",null,"C3H6N4O3","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.043990052,"Triuret","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",0,1,0,68400,"http://pubchem.ncbi.nlm.nih.gov/compound/68400","chebi///wikidata","Triuret///Carbonyldiurea///Dicarbamylurea///Diimidotricarbonic diamide///1,3-dicarbamylurea///556-99-0///Tricarbonodiimidic diamide///Urea, N,N''-carbonylbis-///N,N'-bis(aminocarbonyl)urea///[(carbamoylamino)carbonyl]urea///2,4-diimidotricarbonic diamide///Urea, N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 29081///NSC-29081///AKOS006340624///MCULE-9269358670///NE57071///A065///OR039497///OR284533",null,135711,"CHEBI:36955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36955",null,"C3H6N4O3","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.043990052,"Triuret","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",0,1,0,68400,"http://pubchem.ncbi.nlm.nih.gov/compound/68400","chebi///wikidata","Triuret///Carbonyldiurea///Dicarbamylurea///Diimidotricarbonic diamide///1,3-dicarbamylurea///556-99-0///Tricarbonodiimidic diamide///Urea, N,N''-carbonylbis-///N,N'-bis(aminocarbonyl)urea///[(carbamoylamino)carbonyl]urea///2,4-diimidotricarbonic diamide///Urea, N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 29081///NSC-29081///AKOS006340624///MCULE-9269358670///NE57071///A065///OR039497///OR284533",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SMEDVXJKKOXLCP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.21431242369e-06,"d":"5.21E-06"},"SMEDVXJKKOXLCP-UHFFFAOYSA-N",114360,"CHEBI:38042","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38042","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H3N3O3",{"$nulls":3},"InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",{"$nulls":6},129.017440956,"cyamelide","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",0,1,0,12305305,"http://pubchem.ncbi.nlm.nih.gov/compound/12305305","chebi","cyamelide///1,3,5-trioxane-2,4,6-triimine///Cyamelid///462-02-2///UNII-AJA92R648N///SCHEMBL274761///AJA92R648N///CHEBI:38042///CTK1D8317///HE241247",null,114360,"CHEBI:38042","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38042","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H3N3O3",{"$nulls":3},"InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",{"$nulls":6},129.017440956,"cyamelide","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",0,1,0,12305305,"http://pubchem.ncbi.nlm.nih.gov/compound/12305305","chebi","cyamelide///1,3,5-trioxane-2,4,6-triimine///Cyamelid///462-02-2///UNII-AJA92R648N///SCHEMBL274761///AJA92R648N///CHEBI:38042///CTK1D8317///HE241247",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZFSLODLOARCGLH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.64384951827e-05,"d":"8.64E-05"},"ZFSLODLOARCGLH-UHFFFAOYSA-N",153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OKVJCVWFVRATSG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.41288556646E-3,"OKVJCVWFVRATSG-UHFFFAOYSA-N",88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBCATMYQYDCTIZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00141853604174,"d":"1.42E-03"},"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJBGVAIXGHZIDY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.85699810213e-05,"d":"2.86E-05"},"RJBGVAIXGHZIDY-UHFFFAOYSA-N",107116,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,107116,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), 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7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00145823953228,"FUCUVXOXNOUYJN-UHFFFAOYSA-N",31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCPORNAVHSWTOJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.14951601108e-05,"d":"3.15E-05"},"HCPORNAVHSWTOJ-UHFFFAOYSA-N",40121,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,40121,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHGVFZTZFXWLCP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.15362116882e-05,"d":"4.15E-05"},"LHGVFZTZFXWLCP-UHFFFAOYSA-N",67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SITZRXZBFQSDJO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00139020307049,"d":"1.39E-03"},"SITZRXZBFQSDJO-UHFFFAOYSA-N",113606,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,113606,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXHJRNVPNQKMLR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.5085377867E-3,"QXHJRNVPNQKMLR-UHFFFAOYSA-N",103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQOJTGSBENZIOL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.11863914709e-05,"d":"2.12E-05"},"IQOJTGSBENZIOL-UHFFFAOYSA-N",50556,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,50556,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFJLCGVTHRGAH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.42396810676e-05,"d":"3.42E-05"},"KEFJLCGVTHRGAH-UHFFFAOYSA-N",60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIPPWFOQEKKFEE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00142643920736,"OIPPWFOQEKKFEE-UHFFFAOYSA-N",87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CQRYARSYNCAZFO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00140650715152,"CQRYARSYNCAZFO-UHFFFAOYSA-N",17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 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alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-VNKDHWASSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00145823953228,"FUCUVXOXNOUYJN-VNKDHWASSA-N",31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.59738325172e-05,"d":"3.60E-05"},"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NWVVVBRKAWDGAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.59738325172e-05,"d":"3.60E-05"},"NWVVVBRKAWDGAB-UHFFFAOYSA-N",84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), 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7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LEPIIFKETJFCNZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.87270274385e-06,"d":"9.87E-06"},"LEPIIFKETJFCNZ-UHFFFAOYSA-N",176912,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,176912,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LAIIYRQVJVODPJ-SSDOTTSWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00140164778341,"LAIIYRQVJVODPJ-SSDOTTSWSA-N",181126,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,181126,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XCSQXCKDEVRTHN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.39729020224E-3,"XCSQXCKDEVRTHN-UHFFFAOYSA-N",139500,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,139500,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CNHDIAIOKMXOLK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.42562317158E-3,"d":"1.43E-03"},"CNHDIAIOKMXOLK-UHFFFAOYSA-N",16808,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,16808,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PGSWEKYNAOWQDF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.41772000597E-3,"PGSWEKYNAOWQDF-UHFFFAOYSA-N",93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNYDIAAMUCQQDE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.42562317158E-3,"FNYDIAAMUCQQDE-UHFFFAOYSA-N",30107,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 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4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MYDVJLOKNIAHPH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.70339639837e-05,"d":"1.70E-05"},"MYDVJLOKNIAHPH-UHFFFAOYSA-N",78299,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,78299,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VKJIAEQRKBQLLA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.40679279674e-05,"d":"3.41E-05"},"VKJIAEQRKBQLLA-UHFFFAOYSA-N",128329,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,128329,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJBPQOAHJORLDU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.70339639837e-05,"d":"1.70E-05"},"NJBPQOAHJORLDU-UHFFFAOYSA-N",177583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,177583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5077771,4617131,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045448303222656, 1930.1407470703125), (61.029384613037109, 1932.27880859375), (63.011558532714844, 1984.91845703125), (64.928138732910156, 17439.39453125), (64.955802917480469, 4017.72802734375), (65.039505004882812, 16390.275390625), (78.997886657714844, 4292.49169921875), (82.476661682128906, 8904.859375), (83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XIWMTQIUUWJNRP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.81731646955e-05,"d":"1.82E-05"},"XIWMTQIUUWJNRP-UHFFFAOYSA-N",141191,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,141191,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(83.013679504394531, 12852.955078125), (86.060966491699219, 3937.782470703125), (88.040069580078125, 8460.8740234375), (88.952667236328125, 2039.8856201171875), (91.054977416992188, 309083.46875), (91.482246398925781, 23772.05078125), (92.018913269042969, 8743.0517578125), (92.058219909667969, 10075.505859375), (92.345947265625, 1912.4658203125), (93.98468017578125, 3154.316162109375), (97.008216857910156, 38803.55078125), (98.34912109375, 4390.10693359375), (100.02225494384766, 3080.3212890625), (100.11297607421875, 2502.3701171875), (100.48723602294922, 12124.5498046875), (102.989990234375, 13765.599609375), (104.90840148925781, 13588.134765625), (105.07061004638672, 3462.8681640625), (105.95493316650391, 3626.411865234375), (106.05082702636719, 2385.203125), (109.38690948486328, 3543.316162109375), (111.99515533447266, 4629.72607421875), (118.06564331054688, 64015.75390625), (119.04964447021484, 975816.375), (120.02404022216797, 16269.1015625), (120.04477691650391, 7376.18408203125), (120.05302429199219, 39513.23828125), (122.01962280273438, 15712.9716796875), (123.02321624755859, 10365.404296875), (123.96492767333984, 72047.9609375), (124.01528930664062, 107480.0859375), (128.95124816894531, 20074.25), (130.00840759277344, 10915.228515625), (130.06524658203125, 4259.3740234375), (134.27386474609375, 2404.661865234375), (142.02586364746094, 9553.6474609375), (146.0279541015625, 2715.412109375), (146.0604248046875, 45069.203125), (146.07083129882812, 3468.3525390625), (146.96186828613281, 9385.94921875), (146.98133850097656, 8735.009765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDBUORNHWAZSNU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.40679279674e-05,"d":"3.41E-05"},"GDBUORNHWAZSNU-UHFFFAOYSA-N",34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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0.00054857990946]",0.00729255299154,"GETTZEONDQJALK-UHFFFAOYSA-N",34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0179692558948,"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,186583,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJQJZRIBPVDBOR-VIFPVBQESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.113602672077,"NJQJZRIBPVDBOR-VIFPVBQESA-N",179566,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,179566,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCWFGFMJOMQLJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0103226437473,"CDCWFGFMJOMQLJ-UHFFFAOYSA-N",185079,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,185079,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.260299884988,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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groups.","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 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groups.","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IIUXKFHSJIUAFU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00269106039962,"IIUXKFHSJIUAFU-UHFFFAOYSA-N",166344,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,166344,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQZZFVDIZRWADY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.296361901125,"IQZZFVDIZRWADY-UHFFFAOYSA-N",50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTAFHZMPRISVEM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.312307877801,"OTAFHZMPRISVEM-UHFFFAOYSA-N",89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,1381,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XNERWVPQCYSMLC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.113059907102,"XNERWVPQCYSMLC-UHFFFAOYSA-N",142186,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,142186,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 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N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 29081///NSC-29081///AKOS006340624///MCULE-9269358670///NE57071///A065///OR039497///OR284533",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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0.00054857990946]",1.3086792739E-4,"ZFSLODLOARCGLH-UHFFFAOYSA-N",153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic 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(Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OKVJCVWFVRATSG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00116886411507,"OKVJCVWFVRATSG-UHFFFAOYSA-N",88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBCATMYQYDCTIZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00119072010972,"d":"1.19E-03"},"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJBGVAIXGHZIDY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.53999755452e-05,"d":"3.54E-05"},"RJBGVAIXGHZIDY-UHFFFAOYSA-N",107116,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,107116,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.19456546609E-3,"FUCUVXOXNOUYJN-UHFFFAOYSA-N",31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCPORNAVHSWTOJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.61922318197e-05,"d":"5.62E-05"},"HCPORNAVHSWTOJ-UHFFFAOYSA-N",40121,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,40121,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHGVFZTZFXWLCP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.01808465759e-05,"d":"8.02E-05"},"LHGVFZTZFXWLCP-UHFFFAOYSA-N",67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",{"$nulls":3},"LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",{"$nulls":3},"LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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0.00054857990946]",{"v":3.55693387658e-05,"d":"3.56E-05"},"IQOJTGSBENZIOL-UHFFFAOYSA-N",50556,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,50556,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFJLCGVTHRGAH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.99956463162e-05,"d":"4.00E-05"},"KEFJLCGVTHRGAH-UHFFFAOYSA-N",60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIPPWFOQEKKFEE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00119303718246,"OIPPWFOQEKKFEE-UHFFFAOYSA-N",87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CQRYARSYNCAZFO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00117475501958,"d":"1.17E-03"},"CQRYARSYNCAZFO-UHFFFAOYSA-N",17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-VNKDHWASSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.19456546609E-3,"FUCUVXOXNOUYJN-VNKDHWASSA-N",31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.05221593588e-05,"d":"6.05E-05"},"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NWVVVBRKAWDGAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.94611232953e-05,"d":"4.95E-05"},"NWVVVBRKAWDGAB-UHFFFAOYSA-N",84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LEPIIFKETJFCNZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.27638315408e-05,"d":"1.28E-05"},"LEPIIFKETJFCNZ-UHFFFAOYSA-N",176912,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,176912,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), 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0.00054857990946]",0.000124831319491,"VGMSDNNHNVSXEL-UHFFFAOYSA-N",191050,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,191050,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable 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15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,16808,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 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202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 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It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 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4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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0.00054857990946]",{"v":2.06422714396e-05,"d":"2.06E-05"},"MYDVJLOKNIAHPH-UHFFFAOYSA-N",78299,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,78299,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VKJIAEQRKBQLLA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.12845428793e-05,"d":"4.13E-05"},"VKJIAEQRKBQLLA-UHFFFAOYSA-N",128329,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,128329,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9905751,2984044.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045398712158203, 3407.041015625), (64.92828369140625, 13260.46484375), (64.955818176269531, 2003.2470703125), (65.039497375488281, 8878.96484375), (66.230758666992188, 1636.1776123046875), (70.520645141601562, 1819.444091796875), (77.722320556640625, 1566.1898193359375), (78.747962951660156, 1954.76806640625), (78.997787475585938, 4332.75244140625), (79.267845153808594, 1785.61279296875), (80.078071594238281, 1683.6942138671875), (82.476875305175781, 13597.5361328125), (83.013748168945312, 13465.6689453125), (86.060806274414062, 3102.022216796875), (87.045036315917969, 1728.529541015625), (88.040092468261719, 3137.329345703125), (91.054977416992188, 169555.234375), (91.482040405273438, 13642.4951171875), (92.018730163574219, 14746.6318359375), (92.058151245117188, 3013.276611328125), (93.984649658203125, 3599.35498046875), (97.008270263671875, 36489.234375), (100.02198791503906, 2647.6240234375), (100.07649230957031, 2364.646728515625), (100.48728942871094, 14177.435546875), (102.98992156982422, 22061.072265625), (104.90826416015625, 16472.58984375), (105.07054138183594, 3099.71875), (105.95450592041016, 4380.24951171875), (111.99505615234375, 3076.7412109375), (118.06568145751953, 43037.35546875), (119.04963684082031, 495560.9375), (119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJBPQOAHJORLDU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.06422714396e-05,"d":"2.06E-05"},"NJBPQOAHJORLDU-UHFFFAOYSA-N",177583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,177583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XIWMTQIUUWJNRP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 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0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,141191,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(119.06790161132812, 12485.85546875), (120.02362823486328, 13603.447265625), (120.04479217529297, 16016.7900390625), (120.0531005859375, 19985.1484375), (122.01964569091797, 24688.0703125), (123.02332305908203, 10865.4580078125), (123.96481323242188, 69266.25), (124.01535034179688, 139629.53125), (124.02452087402344, 4704.8984375), (128.95133972167969, 7478.82470703125), (130.00848388671875, 11993.095703125), (133.56990051269531, 1759.4918212890625), (139.87960815429688, 1697.7178955078125), (142.02584838867188, 16423.125), (146.02720642089844, 3405.28759765625), (146.06047058105469, 32367.568359375), (146.08076477050781, 2342.3740234375), (146.96231079101562, 2587.724609375), (146.98051452636719, 3203.88525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDBUORNHWAZSNU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.12845428793e-05,"d":"4.13E-05"},"GDBUORNHWAZSNU-UHFFFAOYSA-N",34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NHOKUDODDWSIAJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.586595684E-3,"NHOKUDODDWSIAJ-UHFFFAOYSA-N",80698,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,80698,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJFKXWQDHFYKFK-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.22343292853E-6,"d":"1.22E-06"},"AJFKXWQDHFYKFK-UPHRSURJSA-N",2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UCUUMUFWVSUBOL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.67029878559e-06,"d":"3.67E-06"},"UCUUMUFWVSUBOL-UHFFFAOYSA-N",119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GETTZEONDQJALK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.23522064974E-4,"GETTZEONDQJALK-UHFFFAOYSA-N",34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00462850133801,"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,186583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJQJZRIBPVDBOR-VIFPVBQESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00956414915002,"NJQJZRIBPVDBOR-VIFPVBQESA-N",179566,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,179566,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCWFGFMJOMQLJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.63460534699E-3,"CDCWFGFMJOMQLJ-UHFFFAOYSA-N",185079,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,185079,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00985556687877,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0130043045619,"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLBDLDNTMMZHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0529587446998,"LLLBDLDNTMMZHL-UHFFFAOYSA-N",173388,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,173388,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IIUXKFHSJIUAFU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000472399616327,"d":"4.72E-04"},"IIUXKFHSJIUAFU-UHFFFAOYSA-N",166344,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,166344,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQZZFVDIZRWADY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.013920100626,"IQZZFVDIZRWADY-UHFFFAOYSA-N",50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTAFHZMPRISVEM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.012644175634,"OTAFHZMPRISVEM-UHFFFAOYSA-N",89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADDZHRRCUWNSCS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0500062725338,"d":"5.00E-02"},"ADDZHRRCUWNSCS-UHFFFAOYSA-N",1381,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,1381,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XNERWVPQCYSMLC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0173969754066,"XNERWVPQCYSMLC-UHFFFAOYSA-N",142186,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,142186,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNFYCBDMMKUYKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.933333478e-05,"d":"2.93E-05"},"YNFYCBDMMKUYKX-UHFFFAOYSA-N",148821,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383",null,"C6H10O2S","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",null,null,"CPD-385",146.04015056,"2-Tetrahydrothiopheneacetic acid","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",0,1,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,148821,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383",null,"C6H10O2S","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",null,null,"CPD-385",146.04015056,"2-Tetrahydrothiopheneacetic acid","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",0,1,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FCDCVDDFZHJGKZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.85522035859E-3,"FCDCVDDFZHJGKZ-UHFFFAOYSA-N",27346,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H10O2S","HMDB40237","http://www.hmdb.ca/metabolites/HMDB40237",null,"InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",{"$nulls":6},146.04015056,"2-methoxy-2-methylthiolan-3-one","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",0,1,0,526189,"http://pubchem.ncbi.nlm.nih.gov/compound/526189","hmdb","2-methoxy-2-methylthiolan-3-one///2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone///AC1LB12K///FCDCVDDFZHJGKZ-UHFFFAOYSA-N///Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone",null,27346,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H10O2S","HMDB40237","http://www.hmdb.ca/metabolites/HMDB40237",null,"InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",{"$nulls":6},146.04015056,"2-methoxy-2-methylthiolan-3-one","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",0,1,0,526189,"http://pubchem.ncbi.nlm.nih.gov/compound/526189","hmdb","2-methoxy-2-methylthiolan-3-one///2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone///AC1LB12K///FCDCVDDFZHJGKZ-UHFFFAOYSA-N///Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZFSLODLOARCGLH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.60186587827e-05,"d":"3.60E-05"},"ZFSLODLOARCGLH-UHFFFAOYSA-N",153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OKVJCVWFVRATSG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00151014778253,"OKVJCVWFVRATSG-UHFFFAOYSA-N",88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBCATMYQYDCTIZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00151928032197,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJBGVAIXGHZIDY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.68883214545e-05,"d":"3.69E-05"},"RJBGVAIXGHZIDY-UHFFFAOYSA-N",107116,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,107116,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.55924028805E-3,"d":"1.56E-03"},"FUCUVXOXNOUYJN-UHFFFAOYSA-N",31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,45266523,"http://pubchem.ncbi.nlm.nih.gov/compound/45266523","chebi","(2S)-3-fluoro-2-hydroxypropanoic acid///(S)-3-fluorolactic acid///CHEBI:55532",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCZNDDDSXXMRST-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.50065823717E-3,"HCZNDDDSXXMRST-UHFFFAOYSA-N",185048,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,185048,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BVJSUAQZOZWCKN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00151014778253,"BVJSUAQZOZWCKN-UHFFFAOYSA-N",12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCPORNAVHSWTOJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.34050502021E-5,"d":"4.34E-05"},"HCPORNAVHSWTOJ-UHFFFAOYSA-N",40121,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,40121,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHGVFZTZFXWLCP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.11215307054e-05,"d":"5.11E-05"},"LHGVFZTZFXWLCP-UHFFFAOYSA-N",67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-ICWBMWKASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.55924028805E-3,"FUCUVXOXNOUYJN-ICWBMWKASA-N",31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351","LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782","CPD-385",124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351","LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782","CPD-385",124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SITZRXZBFQSDJO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.48559561725E-3,"d":"1.49E-03"},"SITZRXZBFQSDJO-UHFFFAOYSA-N",113606,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,113606,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXHJRNVPNQKMLR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.65091149067E-3,"QXHJRNVPNQKMLR-UHFFFAOYSA-N",103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VTFRDZFVCKUXNE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00149020232871,"VTFRDZFVCKUXNE-UHFFFAOYSA-N",130533,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB38963","http://www.hmdb.ca/metabolites/HMDB38963",null,"InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"4,6-Heptadiyne-1,3-diol","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",0,1,0,85627657,"http://pubchem.ncbi.nlm.nih.gov/compound/85627657","hmdb","4,6-Heptadiyne-1,3-diol",null,130533,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB38963","http://www.hmdb.ca/metabolites/HMDB38963",null,"InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"4,6-Heptadiyne-1,3-diol","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",0,1,0,85627657,"http://pubchem.ncbi.nlm.nih.gov/compound/85627657","hmdb","4,6-Heptadiyne-1,3-diol",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQOJTGSBENZIOL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.66624865178e-05,"d":"2.67E-05"},"IQOJTGSBENZIOL-UHFFFAOYSA-N",50556,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,50556,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFJLCGVTHRGAH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.30253717622e-05,"d":"4.30E-05"},"KEFJLCGVTHRGAH-UHFFFAOYSA-N",60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIPPWFOQEKKFEE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00152597359671,"OIPPWFOQEKKFEE-UHFFFAOYSA-N",87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CQRYARSYNCAZFO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00150324359832,"d":"1.50E-03"},"CQRYARSYNCAZFO-UHFFFAOYSA-N",17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl 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alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-VNKDHWASSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.55924028805E-3,"FUCUVXOXNOUYJN-VNKDHWASSA-N",31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.32393031027E-5,"d":"4.32E-05"},"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NWVVVBRKAWDGAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.32393031027E-5,"d":"4.32E-05"},"NWVVVBRKAWDGAB-UHFFFAOYSA-N",84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LEPIIFKETJFCNZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.27410064451E-5,"d":"1.27E-05"},"LEPIIFKETJFCNZ-UHFFFAOYSA-N",176912,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,176912,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VGMSDNNHNVSXEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000178022155297,"VGMSDNNHNVSXEL-UHFFFAOYSA-N",191050,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,191050,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LAIIYRQVJVODPJ-SSDOTTSWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.49984505642E-3,"LAIIYRQVJVODPJ-SSDOTTSWSA-N",181126,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,181126,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), 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202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 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3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 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It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MYDVJLOKNIAHPH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.04511436602e-05,"d":"2.05E-05"},"MYDVJLOKNIAHPH-UHFFFAOYSA-N",78299,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,78299,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VKJIAEQRKBQLLA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.09022873203e-05,"d":"4.09E-05"},"VKJIAEQRKBQLLA-UHFFFAOYSA-N",128329,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,128329,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJBPQOAHJORLDU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.04511436602e-05,"d":"2.05E-05"},"NJBPQOAHJORLDU-UHFFFAOYSA-N",177583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,177583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C6H8N2O","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XIWMTQIUUWJNRP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.9458531707e-05,"d":"1.95E-05"},"XIWMTQIUUWJNRP-UHFFFAOYSA-N",141191,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,141191,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.6816805,6476230,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.497066497802734, 2517.08349609375), (62.051029205322266, 3014.347900390625), (62.231403350830078, 2926.464599609375), (64.928329467773438, 21735.029296875), (65.039588928222656, 21123.75390625), (72.464225769042969, 3793.830810546875), (82.476951599121094, 7460.6025390625), (82.516067504882812, 2692.3017578125), (83.013694763183594, 21411.662109375), (86.060920715332031, 5496.037109375), (91.055000305175781, 388759.8125), (91.48211669921875, 18647.158203125), (92.018928527832031, 11784.00390625), (92.058357238769531, 12361.5732421875), (94.521865844726562, 2873.7880859375), (94.673851013183594, 3702.414306640625), (97.008338928222656, 21092.6171875), (98.349212646484375, 6155.03564453125), (100.48738098144531, 5439.7041015625), (102.9901123046875, 16721.03515625), (104.90838623046875, 17755.04296875), (105.07029724121094, 4032.361572265625), (105.9541015625, 6704.79248046875), (111.99524688720703, 3886.79736328125), (118.06577301025391, 30595.064453125), (119.0496826171875, 1147323.75), (120.0244140625, 3660.149658203125), (120.0333251953125, 3191.8125), (120.05291748046875, 38771.6171875), (122.02022552490234, 29061.2265625), (123.02337646484375, 6304.3271484375), (123.96482849121094, 97018.6484375), (124.01539611816406, 302027.1875), (142.02616882324219, 25080.337890625), (146.06045532226562, 16663.7578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDBUORNHWAZSNU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.09022873203e-05,"d":"4.09E-05"},"GDBUORNHWAZSNU-UHFFFAOYSA-N",34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_APOPSBQCJFDMQQ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000159316356138,"APOPSBQCJFDMQQ-UHFFFAOYSA-N",4512,"CHEBI:2103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2103",null,"C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",null,"C11117","http://www.genome.jp/dbget-bin/www_bget?C11117",null,null,"CPD-385",146.032756672,"5-N-Methyloxaluric acid","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",0,1,0,443075,"http://pubchem.ncbi.nlm.nih.gov/compound/443075","chebi","5-N-Methyloxaluric acid///C11117///AC1L9E02///CHEBI:2103///AKOS006350093///2-(methylcarbamoylamino)-2-oxoacetic acid",null,4512,"CHEBI:2103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2103",null,"C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",null,"C11117","http://www.genome.jp/dbget-bin/www_bget?C11117",null,null,"CPD-385",146.032756672,"5-N-Methyloxaluric acid","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",0,1,0,443075,"http://pubchem.ncbi.nlm.nih.gov/compound/443075","chebi","5-N-Methyloxaluric acid///C11117///AC1L9E02///CHEBI:2103///AKOS006350093///2-(methylcarbamoylamino)-2-oxoacetic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NHOKUDODDWSIAJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00399458911249,"NHOKUDODDWSIAJ-UHFFFAOYSA-N",80698,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,80698,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJFKXWQDHFYKFK-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.6527035888e-05,"d":"5.65E-05"},"AJFKXWQDHFYKFK-UPHRSURJSA-N",2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UCUUMUFWVSUBOL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.10452232579E-4,"d":"1.10E-04"},"UCUUMUFWVSUBOL-UHFFFAOYSA-N",119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GETTZEONDQJALK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000286765323545,"GETTZEONDQJALK-UHFFFAOYSA-N",34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0051436138993,"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,186583,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCWFGFMJOMQLJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.36458573678E-3,"CDCWFGFMJOMQLJ-UHFFFAOYSA-N",185079,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,185079,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0105656982464,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.014444352469,"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLBDLDNTMMZHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.058147706413,"LLLBDLDNTMMZHL-UHFFFAOYSA-N",173388,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,173388,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi///wikidata","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IIUXKFHSJIUAFU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000546748320717,"IIUXKFHSJIUAFU-UHFFFAOYSA-N",166344,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,166344,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C9H6O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQZZFVDIZRWADY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0150208514374,"d":"1.50E-02"},"IQZZFVDIZRWADY-UHFFFAOYSA-N",50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), 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18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADDZHRRCUWNSCS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,1381,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran 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0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XNERWVPQCYSMLC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0175323879443,"d":"1.75E-02"},"XNERWVPQCYSMLC-UHFFFAOYSA-N",142186,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic 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acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,142186,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNFYCBDMMKUYKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.42540428823E-4,"YNFYCBDMMKUYKX-UHFFFAOYSA-N",148821,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H10O2S",{"$nulls":3},"InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",{"$nulls":3},146.04015056,"2-Tetrahydrothiopheneacetic acid","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",0,1,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,148821,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H10O2S",{"$nulls":3},"InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",{"$nulls":3},146.04015056,"2-Tetrahydrothiopheneacetic acid","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)","YNFYCBDMMKUYKX-UHFFFAOYSA-N",0,1,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WNVQBUHCOYRLPA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000377443584012,"d":"3.77E-04"},"WNVQBUHCOYRLPA-UHFFFAOYSA-N",135711,"CHEBI:36955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36955","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H6N4O3",{"$nulls":3},"InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",{"$nulls":6},146.043990052,"Triuret","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",0,1,0,68400,"http://pubchem.ncbi.nlm.nih.gov/compound/68400","chebi///wikidata","Triuret///Carbonyldiurea///Dicarbamylurea///Diimidotricarbonic diamide///1,3-dicarbamylurea///556-99-0///Tricarbonodiimidic diamide///Urea, N,N''-carbonylbis-///N,N'-bis(aminocarbonyl)urea///[(carbamoylamino)carbonyl]urea///2,4-diimidotricarbonic diamide///Urea, N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 29081///NSC-29081///AKOS006340624///MCULE-9269358670///NE57071///A065///OR039497///OR284533",null,135711,"CHEBI:36955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36955","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C3H6N4O3",{"$nulls":3},"InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",{"$nulls":6},146.043990052,"Triuret","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",0,1,0,68400,"http://pubchem.ncbi.nlm.nih.gov/compound/68400","chebi///wikidata","Triuret///Carbonyldiurea///Dicarbamylurea///Diimidotricarbonic diamide///1,3-dicarbamylurea///556-99-0///Tricarbonodiimidic diamide///Urea, N,N''-carbonylbis-///N,N'-bis(aminocarbonyl)urea///[(carbamoylamino)carbonyl]urea///2,4-diimidotricarbonic diamide///Urea, N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 29081///NSC-29081///AKOS006340624///MCULE-9269358670///NE57071///A065///OR039497///OR284533",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SMEDVXJKKOXLCP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.75821238697e-06,"d":"8.76E-06"},"SMEDVXJKKOXLCP-UHFFFAOYSA-N",114360,"CHEBI:38042","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38042","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H3N3O3",{"$nulls":3},"InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",{"$nulls":6},129.017440956,"cyamelide","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",0,1,0,12305305,"http://pubchem.ncbi.nlm.nih.gov/compound/12305305","chebi","cyamelide///1,3,5-trioxane-2,4,6-triimine///Cyamelid///462-02-2///UNII-AJA92R648N///SCHEMBL274761///AJA92R648N///CHEBI:38042///CTK1D8317///HE241247",null,114360,"CHEBI:38042","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38042","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C3H3N3O3",{"$nulls":3},"InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",{"$nulls":6},129.017440956,"cyamelide","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",0,1,0,12305305,"http://pubchem.ncbi.nlm.nih.gov/compound/12305305","chebi","cyamelide///1,3,5-trioxane-2,4,6-triimine///Cyamelid///462-02-2///UNII-AJA92R648N///SCHEMBL274761///AJA92R648N///CHEBI:38042///CTK1D8317///HE241247",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZFSLODLOARCGLH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.01376255022E-4,"ZFSLODLOARCGLH-UHFFFAOYSA-N",153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OKVJCVWFVRATSG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.51234828424E-3,"OKVJCVWFVRATSG-UHFFFAOYSA-N",88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBCATMYQYDCTIZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.52946223228E-3,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJBGVAIXGHZIDY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.06271973229E-5,"d":"3.06E-05"},"RJBGVAIXGHZIDY-UHFFFAOYSA-N",107116,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,107116,"CHEBI:55532///CHEBI:55533","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55533","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00155548549321,"FUCUVXOXNOUYJN-UHFFFAOYSA-N",31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,6397,"http://pubchem.ncbi.nlm.nih.gov/compound/6397","chebi","Chlorotrimethylsilane///TRIMETHYLCHLOROSILANE///75-77-4///Trimethylsilyl chloride///Silane, chlorotrimethyl-///TMCS///Trimethyl chlorosilane///chloro(trimethyl)silane///Monochlorotrimethylsilicon///Silane, trimethylchloro-///Silicane, chlorotrimethyl-///TMSCl///TL 1163///chloro-trimethylsilane///Silylium, trimethyl-, chloride///Silane,chlorotrimethyl-///trimethylsilane chloride///monochlorotrimethylsilane///(CH3)3SiCl///NSC 15750///CCRIS 790///CHEBI:85069///HSDB 1009///IJOOHPMOJXWVHK-UHFFFAOYSA-N///Silane M3///EINECS 200-900-5///UN1298///BRN 1209232///Chlorotrimethylsilane solution///TMS chloride///TMS-chloride///chlorotrimethylsilan///chlorotrimetylsilane///Silylium, chloride///Me3SiCl///chiorotrimethylsilane///trimethyichlorosilane///trimethylchiorosilane///Trimethylsilylchloride///chloro trimethylsilane///chlorotrimethyl silane///chlorotrimethyl-silane///trimethyl-chlorosilane///TMS-Cl///Trimethyl silylchloride///trimethyl(chlorosilane)///trimethyl-chloro-silane///Chloro-trimethyl-silane///tri-methylsilyl chloride///trimethyl silyl chloride///trimethyl-silyl chloride///ACMC-209ozx///Silanization solution IV///AC1L1MFU///chloranyl(trimethyl)silane///DSSTox_CID_4822///AC1Q29UB///SCHEMBL1319///Chlorotrimethylsilane(Tmcs )///DSSTox_RID_77543///DSSTox_GSID_24822///C72854_ALDRICH///Dow Corning(R) Z-1224///KSC641S7B///92361_ALDRICH///95541_ALDRICH///384410_ALDRICH///385433_ALDRICH///386529_ALDRICH///CHEMBL1505385///UNII-62UO4690X6///85120_FLUKA///92361_FLUKA///95541_FLUKA///CTK5E1970///KA 31///LTBB002398///WLN: G-SI-1&1&1///NSC15750///TSL 8031///Tox21_200221///ANW-36667///MFCD00000502///NSC-15750///AKOS000120043///ZINC169743009///62UO4690X6///LS-1675///MCULE-6300422765///RP08337///TRA0022367///UN 1298///CAS-75-77-4///NCGC00091812-01///NCGC00091812-02///NCGC00257775-01///AN-23874///BC205012///BP-21151///OR025030///SC-25617///DB-031359///KB-261194///TL8005180///TR-024331///Trimethylchlorosilane/o-Xylene 1/24 (v/v)///FT-0623705///12774-EP2280007A1///12774-EP2295402A2///12774-EP2295410A1///12774-EP2298746A1///12774-EP2301939A1///12774-EP2316831A1///24096-EP2269992A1///24096-EP2270006A1///24096-EP2270011A1///24096-EP2272516A2///24096-EP2272972A1///24096-EP2272973A1///24096-EP2277872A1///24096-EP2277878A1///24096-EP2277880A1///24096-EP2279741A2///24096-EP2286811A1///24096-EP2292610A1///24096-EP2295411A1///24096-EP2295426A1///24096-EP2295427A1///24096-EP2305646A1///24096-EP2308510A1///24096-EP2311802A1///24096-EP2311803A1///24096-EP2311820A1///24096-EP2314590A1///24096-EP2380871A1///53556-EP2275401A1///53556-EP2275411A2///53556-EP2277878A1///53556-EP2277880A1///53556-EP2289890A1///53556-EP2292610A1///53556-EP2298746A1///53556-EP2305651A1///53556-EP2308854A1///53556-EP2371831A1///103755-EP2298746A1///103755-EP2301911A1///4-04-00-04007 (Beilstein Handbook Reference)///A838505///I14-2121///Trimethylchlorosilane [UN1298]  [Flammable liquid]///Trimethylchlorosilane [UN1298] [Flammable liquid]///F0001-1904///127290-36-2///36642-33-8",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCZNDDDSXXMRST-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.5138884766E-3,"HCZNDDDSXXMRST-UHFFFAOYSA-N",185048,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,185048,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253","No description","C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,11421,"http://pubchem.ncbi.nlm.nih.gov/compound/11421","chebi///wikidata///metacyc///hmdb","1,2-Benzoquinone///o-Benzoquinone///2-Benzoquinone///o-Quinone///3,5-Cyclohexadiene-1,2-dione///cyclohexa-3,5-diene-1,2-dione///583-63-1///benzo-1,2-quinone///cyclohexa-2,4-diene-1,6-dione///3,5-Cyclohexadiene-1,2-dione (9CI)///BRN 2038185///20526-43-6///catechol quinone///[1,2]benzoquinone///AC1L1XBM///AC1Q2APO///UNII-SVD1LJ47R7///SVD1LJ47R7///SCHEMBL113494///(1,2-Benzenediylbisoxy)radical///CHEBI:17253///CTK1A3644///HMDB12133///WOAHJDHKFWSLKE-UHFFFAOYSA-N///ZINC1529413///AKOS022504362///LS-40302///OR036066///OR240383///KB-228351///C02351///4-07-00-02063 (Beilstein Handbook Reference)///InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BVJSUAQZOZWCKN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.51234828424E-3,"d":"1.51E-03"},"BVJSUAQZOZWCKN-UHFFFAOYSA-N",12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCPORNAVHSWTOJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.49323317492e-05,"d":"3.49E-05"},"HCPORNAVHSWTOJ-UHFFFAOYSA-N",40121,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,40121,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHGVFZTZFXWLCP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.74914066073e-05,"d":"4.75E-05"},"LHGVFZTZFXWLCP-UHFFFAOYSA-N",67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-ICWBMWKASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00155548549321,"FUCUVXOXNOUYJN-ICWBMWKASA-N",31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",{"$nulls":3},"LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",{"$nulls":3},"LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SITZRXZBFQSDJO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.49077374337E-3,"SITZRXZBFQSDJO-UHFFFAOYSA-N",113606,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,113606,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXHJRNVPNQKMLR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00162024689588,"QXHJRNVPNQKMLR-UHFFFAOYSA-N",103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262",null,"C7H8O2","HMDB12133","http://www.hmdb.ca/metabolites/HMDB12133",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VTFRDZFVCKUXNE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.4948221657E-3,"VTFRDZFVCKUXNE-UHFFFAOYSA-N",130533,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB38963","http://www.hmdb.ca/metabolites/HMDB38963",null,"InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4,6-Heptadiyne-1,3-diol","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",0,1,0,85627657,"http://pubchem.ncbi.nlm.nih.gov/compound/85627657","hmdb","4,6-Heptadiyne-1,3-diol",null,130533,"CHEBI:85069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85069","A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C7H8O2","HMDB38963","http://www.hmdb.ca/metabolites/HMDB38963",null,"InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4,6-Heptadiyne-1,3-diol","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",0,1,0,85627657,"http://pubchem.ncbi.nlm.nih.gov/compound/85627657","hmdb","4,6-Heptadiyne-1,3-diol",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQOJTGSBENZIOL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.25891524367e-05,"d":"2.26E-05"},"IQOJTGSBENZIOL-UHFFFAOYSA-N",50556,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,50556,"CHEBI:17253","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17253",null,"C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",null,"C02351","http://www.genome.jp/dbget-bin/www_bget?C02351",null,null,"CPD-385",124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFJLCGVTHRGAH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.60198381911e-05,"d":"3.60E-05"},"KEFJLCGVTHRGAH-UHFFFAOYSA-N",60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIPPWFOQEKKFEE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.53613314411E-3,"OIPPWFOQEKKFEE-UHFFFAOYSA-N",87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CQRYARSYNCAZFO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00150628156094,"CQRYARSYNCAZFO-UHFFFAOYSA-N",17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-VNKDHWASSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00155548549321,"FUCUVXOXNOUYJN-VNKDHWASSA-N",31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","The conjugate base of (S)-3-fluorolactic acid.///A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.13547894115e-05,"d":"4.14E-05"},"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",{"$nulls":5},"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",{"$nulls":5},"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NWVVVBRKAWDGAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.13547894115e-05,"d":"4.14E-05"},"NWVVVBRKAWDGAB-UHFFFAOYSA-N",84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LEPIIFKETJFCNZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.10668780057E-5,"d":"1.11E-05"},"LEPIIFKETJFCNZ-UHFFFAOYSA-N",176912,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,176912,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VGMSDNNHNVSXEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000163826413432,"VGMSDNNHNVSXEL-UHFFFAOYSA-N",191050,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl 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2702",null,191050,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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U201///.alpha.-Resorcinol///Resorcin (JAN)///Resorcin (TN)///Resorcinol (USP)///FEMA No. 3589///Caswell No. 723///Resorcinol, homopolymer///NCI-C05970///C.I. 76505///NSC 1571///UNII-YUL4LO94HK///1,3-Benzenediol, homopolymer///CHEMBL24147///CCRIS 4052///HSDB 722///CHEBI:27810///GHMLBKRAJCXXBS-UHFFFAOYSA-N///Resorcinol [UN2876]  [Poison]///Resorcinol [USP]///EINECS 203-585-2///MFCD00002269///SBB040843///UN2876///EPA Pesticide Chemical Code 071401///BRN 0906905///NCGC00091501-01///AI3-03996///BENZENE,1,3-DIHYDROXY   RESORCINOL///DSSTox_CID_1238///DSSTox_RID_76030///DSSTox_GSID_21238///RCO///CAS-108-46-3///Phoroglucin///Eskamel///3-hydroxy-phenol///3aqt///3-Hydroxy phenol///Rodol RS///benzen-1,3-diol///1,3-benzene diol///5-alkenylresorcinols///Resorcine, technical///ZINC00002028///1,3-dihyroxybenzene///1,3-Dihydroxybenzol///Acnomel (Salt/Mix)///Eskamel (Salt/Mix)///Rezamid (Salt/Mix)///phenol derivative, 3///Benzene,3-dihydroxy-///Sulforcin (Salt/Mix)///PubChem22214///Spectrum_000173///5-alkatrienylresorcinols///AC1L1JIF///Spectrum2_001310///Spectrum3_000895///Spectrum4_000990///Spectrum5_001152///ACMC-1BUC4///WLN: QR CQ///YUL4LO94HK///5-alkylbenzene-1,3-diol///bmse000415///1,3-Dihydroxybenzene, XII///NCIOpen2_003867///SCHEMBL15515///KBioGR_001399///KBioSS_000653///KSC174M8L///BIDD:ER0285///DivK1c_000041///SPECTRUM1500527///W358908_ALDRICH///SPBio_001379///16101_RIEDEL///307521_ALDRICH///AC1Q791C///R5645_SIAL///ZINC2028///Jsp000731///83601_FLUKA///BDBM26189///CHEBI:52679///CHEBI:52730///CHEBI:52731///CTK0H4685///HMS500C03///KBio1_000041///KBio2_000653///KBio2_003221///KBio2_005789///KBio3_001810///NSC1571///4e49///NINDS_000041///Resorcinol [UN2876] [Poison]///16101_SIAL///HMS1920P06///HMS2092G07///Pharmakon1600-01500527///307521_SIAL///398047_SIAL///HY-B0907///NSC-1571///Tox21_111140///Tox21_202417///Tox21_300140///ANW-15944///CCG-39248///DNC008512///LS-464///NSC757310///AKOS000119813///Tox21_111140_1///6025-45-2 (di-hydrochloride salt)///CS11934///MCULE-7018276061///NSC-757310///RP18955///TRA0056209///UN 2876///1,3-Dihydroxybenzene; 1,3-Benzenediol///IDI1_000041///NCGC00091501-02///NCGC00091501-03///NCGC00091501-04///NCGC00091501-05///NCGC00091501-06///NCGC00253918-01///NCGC00259966-01///4CN-0976///AC-14363///AJ-08122///AK-79460///AN-42882///BC207605///BP-21158///BR-79460///CJ-00074///KB-60339///OR000328///OR199748///ZB000464///AB1009335///ST2413782///TR-001961///FT-0606668///FT-0674352///R0008///ST50214427///3252-EP2270101A1///3252-EP2280005A1///3252-EP2289884A1///3252-EP2298312A1///3252-EP2311806A2///3252-EP2314579A1///6393-EP2289483A1///6393-EP2371806A1///6393-EP2372017A1///C01751///D00133///M-6074///TRANSGENIC MODEL EVALUATION (RESORCINOL)///4-06-00-05658 (Beilstein Handbook Reference)///A801880///3B4-0915///I01-6006///Q-201666///3B1-003763///3B1-007541///F1908-0097///TRANSGENIC LEP (RESORCINOL) (SEE ALSO RESORCINOL)///InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8///RESORCINOL (SEE ALSO TRANSGENIC MODEL EVALUATION (RESORCINOL))///2-[(3,4-Dihydroxy-9,10-dioxo-2-anthryl)methyl-(2-oxido-2-oxoethyl)ammonio]acetate///26982-54-7",null,181126,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","No description","C7H8O2","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,5054,"http://pubchem.ncbi.nlm.nih.gov/compound/5054","chebi///wikidata///metacyc///hmdb","resorcinol///1,3-Benzenediol///108-46-3///Resorcin///1,3-Dihydroxybenzene///benzene-1,3-diol///m-Hydroquinone///3-Hydroxyphenol///Resorcine///m-Hydroxyphenol///m-Dihydroxybenzene///Dihydroxybenzol///Resorcinolum///m-Benzenediol///m-Dioxybenzene///Developer O///Developer R///Developer RS///Fouramine RS///Fourrine EW///Pelagol RS///Pelagol Grey RS///Fourrine 79///Nako TGG///Durafur developer G///Resorzin///Phenol, m-hydroxy-///C.I. Developer 4///Benzene, m-dihydroxy-///Acnomel///Resorcino///Rezamid///Sulforcin///C.I. Oxidation Base 31///Rcra waste number U201///Benzene, 1,3-dihydroxy-///3-Hydroxycyclohexadien-1-one///RCRA waste no. U201///.alpha.-Resorcinol///Resorcin (JAN)///Resorcin (TN)///Resorcinol (USP)///FEMA No. 3589///Caswell No. 723///Resorcinol, homopolymer///NCI-C05970///C.I. 76505///NSC 1571///UNII-YUL4LO94HK///1,3-Benzenediol, homopolymer///CHEMBL24147///CCRIS 4052///HSDB 722///CHEBI:27810///GHMLBKRAJCXXBS-UHFFFAOYSA-N///Resorcinol [UN2876]  [Poison]///Resorcinol [USP]///EINECS 203-585-2///MFCD00002269///SBB040843///UN2876///EPA Pesticide Chemical Code 071401///BRN 0906905///NCGC00091501-01///AI3-03996///BENZENE,1,3-DIHYDROXY   RESORCINOL///DSSTox_CID_1238///DSSTox_RID_76030///DSSTox_GSID_21238///RCO///CAS-108-46-3///Phoroglucin///Eskamel///3-hydroxy-phenol///3aqt///3-Hydroxy phenol///Rodol RS///benzen-1,3-diol///1,3-benzene diol///5-alkenylresorcinols///Resorcine, technical///ZINC00002028///1,3-dihyroxybenzene///1,3-Dihydroxybenzol///Acnomel (Salt/Mix)///Eskamel (Salt/Mix)///Rezamid (Salt/Mix)///phenol derivative, 3///Benzene,3-dihydroxy-///Sulforcin (Salt/Mix)///PubChem22214///Spectrum_000173///5-alkatrienylresorcinols///AC1L1JIF///Spectrum2_001310///Spectrum3_000895///Spectrum4_000990///Spectrum5_001152///ACMC-1BUC4///WLN: QR CQ///YUL4LO94HK///5-alkylbenzene-1,3-diol///bmse000415///1,3-Dihydroxybenzene, XII///NCIOpen2_003867///SCHEMBL15515///KBioGR_001399///KBioSS_000653///KSC174M8L///BIDD:ER0285///DivK1c_000041///SPECTRUM1500527///W358908_ALDRICH///SPBio_001379///16101_RIEDEL///307521_ALDRICH///AC1Q791C///R5645_SIAL///ZINC2028///Jsp000731///83601_FLUKA///BDBM26189///CHEBI:52679///CHEBI:52730///CHEBI:52731///CTK0H4685///HMS500C03///KBio1_000041///KBio2_000653///KBio2_003221///KBio2_005789///KBio3_001810///NSC1571///4e49///NINDS_000041///Resorcinol [UN2876] [Poison]///16101_SIAL///HMS1920P06///HMS2092G07///Pharmakon1600-01500527///307521_SIAL///398047_SIAL///HY-B0907///NSC-1571///Tox21_111140///Tox21_202417///Tox21_300140///ANW-15944///CCG-39248///DNC008512///LS-464///NSC757310///AKOS000119813///Tox21_111140_1///6025-45-2 (di-hydrochloride salt)///CS11934///MCULE-7018276061///NSC-757310///RP18955///TRA0056209///UN 2876///1,3-Dihydroxybenzene; 1,3-Benzenediol///IDI1_000041///NCGC00091501-02///NCGC00091501-03///NCGC00091501-04///NCGC00091501-05///NCGC00091501-06///NCGC00253918-01///NCGC00259966-01///4CN-0976///AC-14363///AJ-08122///AK-79460///AN-42882///BC207605///BP-21158///BR-79460///CJ-00074///KB-60339///OR000328///OR199748///ZB000464///AB1009335///ST2413782///TR-001961///FT-0606668///FT-0674352///R0008///ST50214427///3252-EP2270101A1///3252-EP2280005A1///3252-EP2289884A1///3252-EP2298312A1///3252-EP2311806A2///3252-EP2314579A1///6393-EP2289483A1///6393-EP2371806A1///6393-EP2372017A1///C01751///D00133///M-6074///TRANSGENIC MODEL EVALUATION (RESORCINOL)///4-06-00-05658 (Beilstein Handbook Reference)///A801880///3B4-0915///I01-6006///Q-201666///3B1-003763///3B1-007541///F1908-0097///TRANSGENIC LEP (RESORCINOL) (SEE ALSO RESORCINOL)///InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8///RESORCINOL (SEE ALSO TRANSGENIC MODEL EVALUATION (RESORCINOL))///2-[(3,4-Dihydroxy-9,10-dioxo-2-anthryl)methyl-(2-oxido-2-oxoethyl)ammonio]acetate///26982-54-7",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XCSQXCKDEVRTHN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.49751455095E-3,"XCSQXCKDEVRTHN-UHFFFAOYSA-N",139500,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C7H8O2","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,139500,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C7H8O2","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CNHDIAIOKMXOLK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.53620303801E-3,"d":"1.54E-03"},"CNHDIAIOKMXOLK-UHFFFAOYSA-N",16808,{"$nulls":3},"C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,16808,{"$nulls":3},"C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PGSWEKYNAOWQDF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00152953212618,"PGSWEKYNAOWQDF-UHFFFAOYSA-N",93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNYDIAAMUCQQDE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.53620303801E-3,"FNYDIAAMUCQQDE-UHFFFAOYSA-N",30107,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",{"$nulls":5},"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,30107,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",{"$nulls":5},"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MYDVJLOKNIAHPH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.79451199908e-05,"d":"8.79E-05"},"MYDVJLOKNIAHPH-UHFFFAOYSA-N",78299,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,78299,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GCQHUBANENYTLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.3845497411e-05,"d":"4.38E-05"},"GCQHUBANENYTLB-UHFFFAOYSA-N",33721,"CHEBI:28104","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28104","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C6H8N2O","HMDB04181","http://www.hmdb.ca/metabolites/HMDB04181",null,"InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.063662876,"Methylimidazoleacetaldehyde","InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N",0,1,0,193545,"http://pubchem.ncbi.nlm.nih.gov/compound/193545","chebi///hmdb","Methylimidazoleacetaldehyde///19639-03-3///1H-Imidazole-4-acetaldehyde, 1-methyl-///Methylimidazole acetaldehyde///1-Methylimidazole-4-acetaldehyde///1-Methylimidazol-3-ylacetaldehyde///(1-METHYL-1H-IMIDAZOL-4-YL)-ACETALDEHYDE///(1-methyl-1H-imidazol-4-yl)acetaldehyde///2-(1-methyl-1H-imidazol-4-yl)acetaldehyde///AC1L4WIB///AC1Q6QJD///SCHEMBL873272///N-Methylimidazole-3-acetaldehyde///CHEBI:28104///CTK4E1959///HMDB04181///ZINC895896///AR-1C3515///AKOS006230342///2-(1-methylimidazol-4-yl)acetaldehyde///1H-Imidazole-4-acetaldehyde,1-methyl-///AK315495///HE180333///HE180334///KB-205185///Y1291///C05827",null,33721,"CHEBI:28104","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28104","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C6H8N2O","HMDB04181","http://www.hmdb.ca/metabolites/HMDB04181",null,"InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.063662876,"Methylimidazoleacetaldehyde","InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N",0,1,0,193545,"http://pubchem.ncbi.nlm.nih.gov/compound/193545","chebi///hmdb","Methylimidazoleacetaldehyde///19639-03-3///1H-Imidazole-4-acetaldehyde, 1-methyl-///Methylimidazole acetaldehyde///1-Methylimidazole-4-acetaldehyde///1-Methylimidazol-3-ylacetaldehyde///(1-METHYL-1H-IMIDAZOL-4-YL)-ACETALDEHYDE///(1-methyl-1H-imidazol-4-yl)acetaldehyde///2-(1-methyl-1H-imidazol-4-yl)acetaldehyde///AC1L4WIB///AC1Q6QJD///SCHEMBL873272///N-Methylimidazole-3-acetaldehyde///CHEBI:28104///CTK4E1959///HMDB04181///ZINC895896///AR-1C3515///AKOS006230342///2-(1-methylimidazol-4-yl)acetaldehyde///1H-Imidazole-4-acetaldehyde,1-methyl-///AK315495///HE180333///HE180334///KB-205185///Y1291///C05827",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VKJIAEQRKBQLLA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000146659938039,"VKJIAEQRKBQLLA-UHFFFAOYSA-N",128329,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,128329,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJBPQOAHJORLDU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.37693583327e-05,"d":"8.38E-05"},"NJBPQOAHJORLDU-UHFFFAOYSA-N",177583,null,null,"No description","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,177583,null,null,"No description","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OHQNWZNVCSEVEQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.92303019424E-5,"d":"2.92E-05"},"OHQNWZNVCSEVEQ-UHFFFAOYSA-N",87142,{"$nulls":3},"C6H8N2O","HMDB40141","http://www.hmdb.ca/metabolites/HMDB40141",null,"InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",{"$nulls":3},"LMFA06000011","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA06000011",null,124.063662876,"2-Methoxy-5-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",0,1,0,76153,"http://pubchem.ncbi.nlm.nih.gov/compound/76153","hmdb","2-Methoxy-5-methylpyrazine///2882-22-6///Pyrazine,2-methoxy-5-methyl-///Pyrazine, 2-methoxy-5-methyl-///6-Methoxy-3-methylpyrazine///Pyrazine, 2-methyl-5-methoxy///2-METHYL-5-METHOXYPYRAZINE///AC1L2QAA///SCHEMBL46319///UNII-LJ792258CD///AC1Q57T2///Jsp005500///CTK4G2155///OHQNWZNVCSEVEQ-UHFFFAOYSA-N///LJ792258CD///ZINC1840969///EINECS 220-738-9///AR-1H2033///AKOS006281032///AJ-31746///AK113458///HE028844///HE331994///SC-87839///KB-231196///W-107025///UNII-457UQ35J2T component OHQNWZNVCSEVEQ-UHFFFAOYSA-N///UNII-5EL6DY801U component OHQNWZNVCSEVEQ-UHFFFAOYSA-N",null,87142,{"$nulls":3},"C6H8N2O","HMDB40141","http://www.hmdb.ca/metabolites/HMDB40141",null,"InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",{"$nulls":3},"LMFA06000011","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA06000011",null,124.063662876,"2-Methoxy-5-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",0,1,0,76153,"http://pubchem.ncbi.nlm.nih.gov/compound/76153","hmdb","2-Methoxy-5-methylpyrazine///2882-22-6///Pyrazine,2-methoxy-5-methyl-///Pyrazine, 2-methoxy-5-methyl-///6-Methoxy-3-methylpyrazine///Pyrazine, 2-methyl-5-methoxy///2-METHYL-5-METHOXYPYRAZINE///AC1L2QAA///SCHEMBL46319///UNII-LJ792258CD///AC1Q57T2///Jsp005500///CTK4G2155///OHQNWZNVCSEVEQ-UHFFFAOYSA-N///LJ792258CD///ZINC1840969///EINECS 220-738-9///AR-1H2033///AKOS006281032///AJ-31746///AK113458///HE028844///HE331994///SC-87839///KB-231196///W-107025///UNII-457UQ35J2T component OHQNWZNVCSEVEQ-UHFFFAOYSA-N///UNII-5EL6DY801U component OHQNWZNVCSEVEQ-UHFFFAOYSA-N",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XIWMTQIUUWJNRP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.13351276511e-05,"d":"9.13E-05"},"XIWMTQIUUWJNRP-UHFFFAOYSA-N",141191,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C6H8N2O","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,141191,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C6H8N2O","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,177196,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C6H8N2O","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6214004,6019364.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.134117126464844, 2419.97314453125), (58.884273529052734, 2129.6044921875), (60.045272827148438, 3412.5078125), (64.928306579589844, 15677.341796875), (65.039642333984375, 16214.6064453125), (78.998214721679688, 3602.23388671875), (83.013725280761719, 14498.9052734375), (84.045082092285156, 4690.78076171875), (86.060684204101562, 13079.8212890625), (88.039985656738281, 11853.798828125), (91.055007934570312, 338173.1875), (91.482040405273438, 17104.462890625), (92.018898010253906, 14671.1064453125), (92.058349609375, 12635.6611328125), (96.184226989746094, 2882.4140625), (97.008514404296875, 21937.8203125), (100.02220153808594, 5327.43212890625), (100.48724365234375, 4678.77685546875), (102.98983764648438, 6491.50341796875), (104.9085693359375, 12557.314453125), (106.05051422119141, 5164.66650390625), (111.99532318115234, 6139.2431640625), (118.06563568115234, 32295.78125), (119.04969787597656, 1092556.25), (120.04505157470703, 4793.55810546875), (120.052734375, 31087.37890625), (122.01978302001953, 17831.41015625), (123.02308654785156, 12625.57421875), (123.96488952636719, 76875.515625), (124.01538848876953, 151876.015625), (129.07054138183594, 5787.80078125), (130.04983520507812, 3145.3876953125), (142.02592468261719, 12922.8154296875), (144.00886535644531, 3340.897216796875), (146.06024169921875, 18943.02734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDBUORNHWAZSNU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.21605397755E-4,"GDBUORNHWAZSNU-UHFFFAOYSA-N",34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NHOKUDODDWSIAJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00400380021055,"d":"4.00E-03"},"NHOKUDODDWSIAJ-UHFFFAOYSA-N",80698,{"$nulls":3},"C4H6N2O4","HMDB31180","http://www.hmdb.ca/metabolites/HMDB31180",null,"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,80698,{"$nulls":3},"C4H6N2O4","HMDB31180","http://www.hmdb.ca/metabolites/HMDB31180",null,"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJFKXWQDHFYKFK-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.77674384837e-07,"d":"8.78E-07"},"AJFKXWQDHFYKFK-UPHRSURJSA-N",2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UCUUMUFWVSUBOL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.63302315451e-06,"d":"2.63E-06"},"UCUUMUFWVSUBOL-UHFFFAOYSA-N",119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GETTZEONDQJALK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000310792213552,"GETTZEONDQJALK-UHFFFAOYSA-N",34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00521132725793,"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,186583,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJQJZRIBPVDBOR-VIFPVBQESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0107646339344,"NJQJZRIBPVDBOR-VIFPVBQESA-N",179566,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,179566,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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U201///.alpha.-Resorcinol///Resorcin (JAN)///Resorcin (TN)///Resorcinol (USP)///FEMA No. 3589///Caswell No. 723///Resorcinol, homopolymer///NCI-C05970///C.I. 76505///NSC 1571///UNII-YUL4LO94HK///1,3-Benzenediol, homopolymer///CHEMBL24147///CCRIS 4052///HSDB 722///CHEBI:27810///GHMLBKRAJCXXBS-UHFFFAOYSA-N///Resorcinol [UN2876]  [Poison]///Resorcinol [USP]///EINECS 203-585-2///MFCD00002269///SBB040843///UN2876///EPA Pesticide Chemical Code 071401///BRN 0906905///NCGC00091501-01///AI3-03996///BENZENE,1,3-DIHYDROXY   RESORCINOL///DSSTox_CID_1238///DSSTox_RID_76030///DSSTox_GSID_21238///RCO///CAS-108-46-3///Phoroglucin///Eskamel///3-hydroxy-phenol///3aqt///3-Hydroxy phenol///Rodol RS///benzen-1,3-diol///1,3-benzene diol///5-alkenylresorcinols///Resorcine, technical///ZINC00002028///1,3-dihyroxybenzene///1,3-Dihydroxybenzol///Acnomel (Salt/Mix)///Eskamel (Salt/Mix)///Rezamid (Salt/Mix)///phenol derivative, 3///Benzene,3-dihydroxy-///Sulforcin (Salt/Mix)///PubChem22214///Spectrum_000173///5-alkatrienylresorcinols///AC1L1JIF///Spectrum2_001310///Spectrum3_000895///Spectrum4_000990///Spectrum5_001152///ACMC-1BUC4///WLN: QR CQ///YUL4LO94HK///5-alkylbenzene-1,3-diol///bmse000415///1,3-Dihydroxybenzene, XII///NCIOpen2_003867///SCHEMBL15515///KBioGR_001399///KBioSS_000653///KSC174M8L///BIDD:ER0285///DivK1c_000041///SPECTRUM1500527///W358908_ALDRICH///SPBio_001379///16101_RIEDEL///307521_ALDRICH///AC1Q791C///R5645_SIAL///ZINC2028///Jsp000731///83601_FLUKA///BDBM26189///CHEBI:52679///CHEBI:52730///CHEBI:52731///CTK0H4685///HMS500C03///KBio1_000041///KBio2_000653///KBio2_003221///KBio2_005789///KBio3_001810///NSC1571///4e49///NINDS_000041///Resorcinol [UN2876] [Poison]///16101_SIAL///HMS1920P06///HMS2092G07///Pharmakon1600-01500527///307521_SIAL///398047_SIAL///HY-B0907///NSC-1571///Tox21_111140///Tox21_202417///Tox21_300140///ANW-15944///CCG-39248///DNC008512///LS-464///NSC757310///AKOS000119813///Tox21_111140_1///6025-45-2 (di-hydrochloride salt)///CS11934///MCULE-7018276061///NSC-757310///RP18955///TRA0056209///UN 2876///1,3-Dihydroxybenzene; 1,3-Benzenediol///IDI1_000041///NCGC00091501-02///NCGC00091501-03///NCGC00091501-04///NCGC00091501-05///NCGC00091501-06///NCGC00253918-01///NCGC00259966-01///4CN-0976///AC-14363///AJ-08122///AK-79460///AN-42882///BC207605///BP-21158///BR-79460///CJ-00074///KB-60339///OR000328///OR199748///ZB000464///AB1009335///ST2413782///TR-001961///FT-0606668///FT-0674352///R0008///ST50214427///3252-EP2270101A1///3252-EP2280005A1///3252-EP2289884A1///3252-EP2298312A1///3252-EP2311806A2///3252-EP2314579A1///6393-EP2289483A1///6393-EP2371806A1///6393-EP2372017A1///C01751///D00133///M-6074///TRANSGENIC MODEL EVALUATION (RESORCINOL)///4-06-00-05658 (Beilstein Handbook Reference)///A801880///3B4-0915///I01-6006///Q-201666///3B1-003763///3B1-007541///F1908-0097///TRANSGENIC LEP (RESORCINOL) (SEE ALSO RESORCINOL)///InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8///RESORCINOL (SEE ALSO TRANSGENIC MODEL EVALUATION (RESORCINOL))///2-[(3,4-Dihydroxy-9,10-dioxo-2-anthryl)methyl-(2-oxido-2-oxoethyl)ammonio]acetate///26982-54-7",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0147871153152,"d":"1.48E-02"},"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLBDLDNTMMZHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0595784013278,"LLLBDLDNTMMZHL-UHFFFAOYSA-N",173388,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","No description","C9H6O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi///msmls///wikidata///metacyc///hmdb","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,173388,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","No description","C9H6O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi///msmls///wikidata///metacyc///hmdb","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IIUXKFHSJIUAFU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000536229288833,"IIUXKFHSJIUAFU-UHFFFAOYSA-N",166344,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,166344,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQZZFVDIZRWADY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0155367361394,"IQZZFVDIZRWADY-UHFFFAOYSA-N",50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,50589,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Isocoumarin","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H","IQZZFVDIZRWADY-UHFFFAOYSA-N",0,1,0,68108,"http://pubchem.ncbi.nlm.nih.gov/compound/68108","chebi///wikidata","Isocoumarin///1H-2-Benzopyran-1-one///isochromen-1-one///iso-coumarin///3,4-Benzo-2-pyrone///491-31-6///1H-isochromen-1-one///CHEBI:38759///1-oxo-1H-isochromene///AC1Q6MDF///SCHEMBL76183///UNII-SR89982S3E///AC1L291M///CHEMBL457811///IQZZFVDIZRWADY-UHFFFAOYSA-N///SR89982S3E///ZINC1846628///AR-1J2660///AKOS006285714///AK387067///AN-21391///HE031686///HE345240///FT-0607868///158212-EP2284157A1///Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTAFHZMPRISVEM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0143055756739,"OTAFHZMPRISVEM-UHFFFAOYSA-N",89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,89932,"CHEBI:72013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72013","The simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.","C9H6O2","HMDB32938","http://www.hmdb.ca/metabolites/HMDB32938",null,"InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",146.036779432,"CHROMONE","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","OTAFHZMPRISVEM-UHFFFAOYSA-N",0,1,0,10286,"http://pubchem.ncbi.nlm.nih.gov/compound/10286","chebi///wikidata///hmdb","CHROMONE///4H-Chromen-4-one///4H-1-Benzopyran-4-one///491-38-3///4-Chromone///Chromen-4-one///1-Benzopyran-4-one///Benzo-gamma-pyrone///4H-Benzo(b)pyran-4-one///1,4-benzopyrone///4-oxo-4H-1-benzopyran///CHEBI:72013///OTAFHZMPRISVEM-UHFFFAOYSA-N///EINECS 207-737-9///BRN 0114087///4-chromenone///benzopyran-4-one///chromone, 12///Benzo-.gamma.-pyrone///ACMC-20air4///3-dihydrochromen-4-one///4H-Chromen-4-one #///AC1L1UVQ///SCHEMBL37994///MLS002473394///CHEMBL13311///199222_ALDRICH///FC13///SCHEMBL7566748///STOCK1N-25536///UNII-20C556MJ76///BDBM24783///CTK1D6852///ZINC57736///ANW-75230///SBB086467///WTI-11015///ZINC00057736///AKOS000521772///20C556MJ76///MCULE-8366757644///VZ31581///AJ-09783///AK-26021///HE000871///HE259994///KB-48909///LS-53467///SMR001397486///ST092368",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADDZHRRCUWNSCS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0561681028492,"ADDZHRRCUWNSCS-UHFFFAOYSA-N",1381,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,1381,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XNERWVPQCYSMLC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0194017938987,"d":"1.94E-02"},"XNERWVPQCYSMLC-UHFFFAOYSA-N",142186,{"$nulls":3},"C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,142186,{"$nulls":3},"C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FCDCVDDFZHJGKZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.30803984003E-3,"FCDCVDDFZHJGKZ-UHFFFAOYSA-N",27346,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C6H10O2S","HMDB40237","http://www.hmdb.ca/metabolites/HMDB40237",null,"InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",{"$nulls":6},146.04015056,"2-methoxy-2-methylthiolan-3-one","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",0,1,0,526189,"http://pubchem.ncbi.nlm.nih.gov/compound/526189","hmdb","2-methoxy-2-methylthiolan-3-one///2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone///AC1LB12K///FCDCVDDFZHJGKZ-UHFFFAOYSA-N///Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone",null,27346,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C6H10O2S","HMDB40237","http://www.hmdb.ca/metabolites/HMDB40237",null,"InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",{"$nulls":6},146.04015056,"2-methoxy-2-methylthiolan-3-one","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",0,1,0,526189,"http://pubchem.ncbi.nlm.nih.gov/compound/526189","hmdb","2-methoxy-2-methylthiolan-3-one///2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone///AC1LB12K///FCDCVDDFZHJGKZ-UHFFFAOYSA-N///Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SMEDVXJKKOXLCP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.36931556272e-06,"d":"2.37E-06"},"SMEDVXJKKOXLCP-UHFFFAOYSA-N",114360,"CHEBI:38042","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38042",null,"C3H3N3O3","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},129.017440956,"cyamelide","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",0,1,0,12305305,"http://pubchem.ncbi.nlm.nih.gov/compound/12305305","chebi","cyamelide///1,3,5-trioxane-2,4,6-triimine///Cyamelid///462-02-2///UNII-AJA92R648N///SCHEMBL274761///AJA92R648N///CHEBI:38042///CTK1D8317///HE241247",null,114360,"CHEBI:38042","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38042",null,"C3H3N3O3","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},129.017440956,"cyamelide","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H","SMEDVXJKKOXLCP-UHFFFAOYSA-N",0,1,0,12305305,"http://pubchem.ncbi.nlm.nih.gov/compound/12305305","chebi","cyamelide///1,3,5-trioxane-2,4,6-triimine///Cyamelid///462-02-2///UNII-AJA92R648N///SCHEMBL274761///AJA92R648N///CHEBI:38042///CTK1D8317///HE241247",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZFSLODLOARCGLH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.28637921207E-5,"d":"1.29E-05"},"ZFSLODLOARCGLH-UHFFFAOYSA-N",153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OKVJCVWFVRATSG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00170437390127,"OKVJCVWFVRATSG-UHFFFAOYSA-N",88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBCATMYQYDCTIZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.71139913614E-3,"d":"1.71E-03"},"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJBGVAIXGHZIDY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.0705955255e-05,"d":"2.07E-05"},"RJBGVAIXGHZIDY-UHFFFAOYSA-N",107116,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,107116,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00175877575969,"FUCUVXOXNOUYJN-UHFFFAOYSA-N",31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484","A furan carrying an acetyl substituent at the 2-position.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484","A furan carrying an acetyl substituent at the 2-position.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCZNDDDSXXMRST-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00169666638371,"HCZNDDDSXXMRST-UHFFFAOYSA-N",185048,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,185048,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BVJSUAQZOZWCKN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00170437390127,"BVJSUAQZOZWCKN-UHFFFAOYSA-N",12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCPORNAVHSWTOJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.73014099754e-05,"d":"1.73E-05"},"HCPORNAVHSWTOJ-UHFFFAOYSA-N",40121,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,40121,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHGVFZTZFXWLCP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.03445534035e-05,"d":"4.03E-05"},"LHGVFZTZFXWLCP-UHFFFAOYSA-N",67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-ICWBMWKASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00175877575969,"FUCUVXOXNOUYJN-ICWBMWKASA-N",31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603","LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782","HYDROQUINONE",124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603","LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782","HYDROQUINONE",124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SITZRXZBFQSDJO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0016771662218,"SITZRXZBFQSDJO-UHFFFAOYSA-N",113606,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,113606,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXHJRNVPNQKMLR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.7422942367E-3,"QXHJRNVPNQKMLR-UHFFFAOYSA-N",103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262",null,"C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262",null,"C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VTFRDZFVCKUXNE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.68227129327E-3,"VTFRDZFVCKUXNE-UHFFFAOYSA-N",130533,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C7H8O2","HMDB38963","http://www.hmdb.ca/metabolites/HMDB38963",null,"InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.052429496,"4,6-Heptadiyne-1,3-diol","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",0,1,0,85627657,"http://pubchem.ncbi.nlm.nih.gov/compound/85627657","hmdb","4,6-Heptadiyne-1,3-diol",null,130533,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C7H8O2","HMDB38963","http://www.hmdb.ca/metabolites/HMDB38963",null,"InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.052429496,"4,6-Heptadiyne-1,3-diol","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2","VTFRDZFVCKUXNE-UHFFFAOYSA-N",0,1,0,85627657,"http://pubchem.ncbi.nlm.nih.gov/compound/85627657","hmdb","4,6-Heptadiyne-1,3-diol",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQOJTGSBENZIOL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.64582223178E-5,"d":"1.65E-05"},"IQOJTGSBENZIOL-UHFFFAOYSA-N",50556,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,50556,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFJLCGVTHRGAH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.75067438134e-05,"d":"2.75E-05"},"KEFJLCGVTHRGAH-UHFFFAOYSA-N",60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIPPWFOQEKKFEE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00172471966679,"OIPPWFOQEKKFEE-UHFFFAOYSA-N",87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CQRYARSYNCAZFO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0016967230112,"CQRYARSYNCAZFO-UHFFFAOYSA-N",17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-VNKDHWASSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00175877575969,"FUCUVXOXNOUYJN-VNKDHWASSA-N",31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483",null,"C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115","LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483",null,"C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115","LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781",null,124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.75132024187e-05,"d":"3.75E-05"},"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NWVVVBRKAWDGAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.75132024187e-05,"d":"3.75E-05"},"NWVVVBRKAWDGAB-UHFFFAOYSA-N",84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LEPIIFKETJFCNZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.34412158243e-06,"d":"6.34E-06"},"LEPIIFKETJFCNZ-UHFFFAOYSA-N",176912,null,null,"No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,176912,null,null,"No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VGMSDNNHNVSXEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000184464104135,"VGMSDNNHNVSXEL-UHFFFAOYSA-N",191050,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","No description","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi///msmls///wikidata///metacyc///hmdb","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,191050,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","No description","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi///msmls///wikidata///metacyc///hmdb","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LAIIYRQVJVODPJ-SSDOTTSWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.68705341542E-3,"LAIIYRQVJVODPJ-SSDOTTSWSA-N",181126,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,181126,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XCSQXCKDEVRTHN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00168566721572,"XCSQXCKDEVRTHN-UHFFFAOYSA-N",139500,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",null,null,"CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,139500,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",null,null,"CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CNHDIAIOKMXOLK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.71990012771E-3,"CNHDIAIOKMXOLK-UHFFFAOYSA-N",16808,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C7H8O2","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,16808,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C7H8O2","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PGSWEKYNAOWQDF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00170657959706,"PGSWEKYNAOWQDF-UHFFFAOYSA-N",93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNYDIAAMUCQQDE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.71990012771E-3,"d":"1.72E-03"},"FNYDIAAMUCQQDE-UHFFFAOYSA-N",30107,{"$nulls":3},"C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",{"$nulls":5},"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,30107,{"$nulls":3},"C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",{"$nulls":5},"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MYDVJLOKNIAHPH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.55372166239e-05,"d":"1.55E-05"},"MYDVJLOKNIAHPH-UHFFFAOYSA-N",78299,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,78299,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VKJIAEQRKBQLLA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.10744332477e-05,"d":"3.11E-05"},"VKJIAEQRKBQLLA-UHFFFAOYSA-N",128329,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,128329,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJBPQOAHJORLDU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.55372166239e-05,"d":"1.55E-05"},"NJBPQOAHJORLDU-UHFFFAOYSA-N",177583,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C6H8N2O","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,177583,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C6H8N2O","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XIWMTQIUUWJNRP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.89586495264e-05,"d":"1.90E-05"},"XIWMTQIUUWJNRP-UHFFFAOYSA-N",141191,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C6H8N2O","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,141191,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C6H8N2O","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.1548885,8355882,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.064720153808594, 3274.89111328125), (64.928207397460938, 8978.6748046875), (64.955757141113281, 5908.90576171875), (65.039665222167969, 26898.611328125), (78.997932434082031, 5202.2119140625), (81.196235656738281, 4336.25830078125), (83.013847351074219, 8963.869140625), (86.060882568359375, 4697.23681640625), (89.005630493164062, 3374.96240234375), (91.055076599121094, 504151.0625), (91.482192993164062, 18135.654296875), (92.019035339355469, 16224.3662109375), (92.058296203613281, 8357.7099609375), (97.00848388671875, 16210.7578125), (98.349113464355469, 4136.7568359375), (100.48724365234375, 15862.6171875), (102.99026489257812, 8733.91796875), (104.90859222412109, 9040.6240234375), (105.95428466796875, 5861.6181640625), (106.0506591796875, 5721.8828125), (109.38755035400391, 5326.02294921875), (109.48287963867188, 3946.807861328125), (110.68922424316406, 3393.7490234375), (118.06568145751953, 30245.32421875), (119.04975128173828, 1480285.125), (120.05313873291016, 57054.1875), (122.01963043212891, 23896.75390625), (123.02295684814453, 3793.536865234375), (123.96506500244141, 86474.09375), (124.01544952392578, 199829.9375), (142.02569580078125, 22172.587890625), (146.06028747558594, 18308.03515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDBUORNHWAZSNU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.10744332477e-05,"d":"3.11E-05"},"GDBUORNHWAZSNU-UHFFFAOYSA-N",34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_APOPSBQCJFDMQQ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.52148089776e-07,"d":"8.52E-07"},"APOPSBQCJFDMQQ-UHFFFAOYSA-N",4512,"CHEBI:2103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2103","A furan carrying an acetyl substituent at the 2-position.","C4H6N2O4","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",null,"C11117","http://www.genome.jp/dbget-bin/www_bget?C11117",{"$nulls":3},146.032756672,"5-N-Methyloxaluric acid","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",0,1,0,443075,"http://pubchem.ncbi.nlm.nih.gov/compound/443075","chebi","5-N-Methyloxaluric acid///C11117///AC1L9E02///CHEBI:2103///AKOS006350093///2-(methylcarbamoylamino)-2-oxoacetic acid",null,4512,"CHEBI:2103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2103","A furan carrying an acetyl substituent at the 2-position.","C4H6N2O4","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",null,"C11117","http://www.genome.jp/dbget-bin/www_bget?C11117",{"$nulls":3},146.032756672,"5-N-Methyloxaluric acid","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)","APOPSBQCJFDMQQ-UHFFFAOYSA-N",0,1,0,443075,"http://pubchem.ncbi.nlm.nih.gov/compound/443075","chebi","5-N-Methyloxaluric acid///C11117///AC1L9E02///CHEBI:2103///AKOS006350093///2-(methylcarbamoylamino)-2-oxoacetic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NHOKUDODDWSIAJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.62562777096E-3,"d":"4.63E-03"},"NHOKUDODDWSIAJ-UHFFFAOYSA-N",80698,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C4H6N2O4","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",null,null,"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,80698,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C4H6N2O4","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",null,null,"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJFKXWQDHFYKFK-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.37374278322E-6,"d":"2.37E-06"},"AJFKXWQDHFYKFK-UPHRSURJSA-N",2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,2946,"CHEBI:59889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59889","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C4H6N2O4","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",146.032756672,"Ureidoperacrylic acid","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)","AJFKXWQDHFYKFK-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-","AJFKXWQDHFYKFK-UPHRSURJSA-N",0,1,0,46173244,"http://pubchem.ncbi.nlm.nih.gov/compound/46173244","chebi///metacyc","Ureidoperacrylic acid///ureidoacrylate peracid///(Z)-3-Ureidoacrylate peracid///(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid///peroxy ureidoacrylate///CHEBI:59889///AKOS006350005///C20231",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GETTZEONDQJALK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000370146794797,"d":"3.70E-04"},"GETTZEONDQJALK-UHFFFAOYSA-N",34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0062155058714,"d":"6.22E-03"},"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,186583,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJQJZRIBPVDBOR-VIFPVBQESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0125270413464,"d":"1.25E-02"},"NJQJZRIBPVDBOR-VIFPVBQESA-N",179566,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,179566,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCWFGFMJOMQLJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.48318948964E-3,"d":"1.48E-03"},"CDCWFGFMJOMQLJ-UHFFFAOYSA-N",185079,null,null,"No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,185079,null,null,"No description","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0125013743012,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0167792758158,"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLBDLDNTMMZHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0685443383291,"LLLBDLDNTMMZHL-UHFFFAOYSA-N",173388,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,173388,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IIUXKFHSJIUAFU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000791489093272,"IIUXKFHSJIUAFU-UHFFFAOYSA-N",166344,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","No description","C9H6O2","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,5054,"http://pubchem.ncbi.nlm.nih.gov/compound/5054","chebi///wikidata///metacyc///hmdb","resorcinol///1,3-Benzenediol///108-46-3///Resorcin///1,3-Dihydroxybenzene///benzene-1,3-diol///m-Hydroquinone///3-Hydroxyphenol///Resorcine///m-Hydroxyphenol///m-Dihydroxybenzene///Dihydroxybenzol///Resorcinolum///m-Benzenediol///m-Dioxybenzene///Developer O///Developer R///Developer RS///Fouramine RS///Fourrine EW///Pelagol RS///Pelagol Grey RS///Fourrine 79///Nako TGG///Durafur developer G///Resorzin///Phenol, m-hydroxy-///C.I. Developer 4///Benzene, m-dihydroxy-///Acnomel///Resorcino///Rezamid///Sulforcin///C.I. Oxidation Base 31///Rcra waste number U201///Benzene, 1,3-dihydroxy-///3-Hydroxycyclohexadien-1-one///RCRA waste no. U201///.alpha.-Resorcinol///Resorcin (JAN)///Resorcin (TN)///Resorcinol (USP)///FEMA No. 3589///Caswell No. 723///Resorcinol, homopolymer///NCI-C05970///C.I. 76505///NSC 1571///UNII-YUL4LO94HK///1,3-Benzenediol, homopolymer///CHEMBL24147///CCRIS 4052///HSDB 722///CHEBI:27810///GHMLBKRAJCXXBS-UHFFFAOYSA-N///Resorcinol [UN2876]  [Poison]///Resorcinol [USP]///EINECS 203-585-2///MFCD00002269///SBB040843///UN2876///EPA Pesticide Chemical Code 071401///BRN 0906905///NCGC00091501-01///AI3-03996///BENZENE,1,3-DIHYDROXY   RESORCINOL///DSSTox_CID_1238///DSSTox_RID_76030///DSSTox_GSID_21238///RCO///CAS-108-46-3///Phoroglucin///Eskamel///3-hydroxy-phenol///3aqt///3-Hydroxy phenol///Rodol RS///benzen-1,3-diol///1,3-benzene diol///5-alkenylresorcinols///Resorcine, technical///ZINC00002028///1,3-dihyroxybenzene///1,3-Dihydroxybenzol///Acnomel (Salt/Mix)///Eskamel (Salt/Mix)///Rezamid (Salt/Mix)///phenol derivative, 3///Benzene,3-dihydroxy-///Sulforcin (Salt/Mix)///PubChem22214///Spectrum_000173///5-alkatrienylresorcinols///AC1L1JIF///Spectrum2_001310///Spectrum3_000895///Spectrum4_000990///Spectrum5_001152///ACMC-1BUC4///WLN: QR CQ///YUL4LO94HK///5-alkylbenzene-1,3-diol///bmse000415///1,3-Dihydroxybenzene, XII///NCIOpen2_003867///SCHEMBL15515///KBioGR_001399///KBioSS_000653///KSC174M8L///BIDD:ER0285///DivK1c_000041///SPECTRUM1500527///W358908_ALDRICH///SPBio_001379///16101_RIEDEL///307521_ALDRICH///AC1Q791C///R5645_SIAL///ZINC2028///Jsp000731///83601_FLUKA///BDBM26189///CHEBI:52679///CHEBI:52730///CHEBI:52731///CTK0H4685///HMS500C03///KBio1_000041///KBio2_000653///KBio2_003221///KBio2_005789///KBio3_001810///NSC1571///4e49///NINDS_000041///Resorcinol [UN2876] [Poison]///16101_SIAL///HMS1920P06///HMS2092G07///Pharmakon1600-01500527///307521_SIAL///398047_SIAL///HY-B0907///NSC-1571///Tox21_111140///Tox21_202417///Tox21_300140///ANW-15944///CCG-39248///DNC008512///LS-464///NSC757310///AKOS000119813///Tox21_111140_1///6025-45-2 (di-hydrochloride salt)///CS11934///MCULE-7018276061///NSC-757310///RP18955///TRA0056209///UN 2876///1,3-Dihydroxybenzene; 1,3-Benzenediol///IDI1_000041///NCGC00091501-02///NCGC00091501-03///NCGC00091501-04///NCGC00091501-05///NCGC00091501-06///NCGC00253918-01///NCGC00259966-01///4CN-0976///AC-14363///AJ-08122///AK-79460///AN-42882///BC207605///BP-21158///BR-79460///CJ-00074///KB-60339///OR000328///OR199748///ZB000464///AB1009335///ST2413782///TR-001961///FT-0606668///FT-0674352///R0008///ST50214427///3252-EP2270101A1///3252-EP2280005A1///3252-EP2289884A1///3252-EP2298312A1///3252-EP2311806A2///3252-EP2314579A1///6393-EP2289483A1///6393-EP2371806A1///6393-EP2372017A1///C01751///D00133///M-6074///TRANSGENIC MODEL EVALUATION (RESORCINOL)///4-06-00-05658 (Beilstein Handbook Reference)///A801880///3B4-0915///I01-6006///Q-201666///3B1-003763///3B1-007541///F1908-0097///TRANSGENIC LEP (RESORCINOL) (SEE ALSO RESORCINOL)///InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8///RESORCINOL (SEE ALSO TRANSGENIC MODEL EVALUATION (RESORCINOL))///2-[(3,4-Dihydroxy-9,10-dioxo-2-anthryl)methyl-(2-oxido-2-oxoethyl)ammonio]acetate///26982-54-7",null,166344,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","No description","C9H6O2","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,5054,"http://pubchem.ncbi.nlm.nih.gov/compound/5054","chebi///wikidata///metacyc///hmdb","resorcinol///1,3-Benzenediol///108-46-3///Resorcin///1,3-Dihydroxybenzene///benzene-1,3-diol///m-Hydroquinone///3-Hydroxyphenol///Resorcine///m-Hydroxyphenol///m-Dihydroxybenzene///Dihydroxybenzol///Resorcinolum///m-Benzenediol///m-Dioxybenzene///Developer O///Developer R///Developer RS///Fouramine RS///Fourrine EW///Pelagol RS///Pelagol Grey RS///Fourrine 79///Nako TGG///Durafur developer G///Resorzin///Phenol, m-hydroxy-///C.I. Developer 4///Benzene, m-dihydroxy-///Acnomel///Resorcino///Rezamid///Sulforcin///C.I. Oxidation Base 31///Rcra waste number U201///Benzene, 1,3-dihydroxy-///3-Hydroxycyclohexadien-1-one///RCRA waste no. U201///.alpha.-Resorcinol///Resorcin (JAN)///Resorcin (TN)///Resorcinol (USP)///FEMA No. 3589///Caswell No. 723///Resorcinol, homopolymer///NCI-C05970///C.I. 76505///NSC 1571///UNII-YUL4LO94HK///1,3-Benzenediol, homopolymer///CHEMBL24147///CCRIS 4052///HSDB 722///CHEBI:27810///GHMLBKRAJCXXBS-UHFFFAOYSA-N///Resorcinol [UN2876]  [Poison]///Resorcinol [USP]///EINECS 203-585-2///MFCD00002269///SBB040843///UN2876///EPA Pesticide Chemical Code 071401///BRN 0906905///NCGC00091501-01///AI3-03996///BENZENE,1,3-DIHYDROXY   RESORCINOL///DSSTox_CID_1238///DSSTox_RID_76030///DSSTox_GSID_21238///RCO///CAS-108-46-3///Phoroglucin///Eskamel///3-hydroxy-phenol///3aqt///3-Hydroxy phenol///Rodol RS///benzen-1,3-diol///1,3-benzene diol///5-alkenylresorcinols///Resorcine, technical///ZINC00002028///1,3-dihyroxybenzene///1,3-Dihydroxybenzol///Acnomel (Salt/Mix)///Eskamel (Salt/Mix)///Rezamid (Salt/Mix)///phenol derivative, 3///Benzene,3-dihydroxy-///Sulforcin (Salt/Mix)///PubChem22214///Spectrum_000173///5-alkatrienylresorcinols///AC1L1JIF///Spectrum2_001310///Spectrum3_000895///Spectrum4_000990///Spectrum5_001152///ACMC-1BUC4///WLN: QR CQ///YUL4LO94HK///5-alkylbenzene-1,3-diol///bmse000415///1,3-Dihydroxybenzene, XII///NCIOpen2_003867///SCHEMBL15515///KBioGR_001399///KBioSS_000653///KSC174M8L///BIDD:ER0285///DivK1c_000041///SPECTRUM1500527///W358908_ALDRICH///SPBio_001379///16101_RIEDEL///307521_ALDRICH///AC1Q791C///R5645_SIAL///ZINC2028///Jsp000731///83601_FLUKA///BDBM26189///CHEBI:52679///CHEBI:52730///CHEBI:52731///CTK0H4685///HMS500C03///KBio1_000041///KBio2_000653///KBio2_003221///KBio2_005789///KBio3_001810///NSC1571///4e49///NINDS_000041///Resorcinol [UN2876] [Poison]///16101_SIAL///HMS1920P06///HMS2092G07///Pharmakon1600-01500527///307521_SIAL///398047_SIAL///HY-B0907///NSC-1571///Tox21_111140///Tox21_202417///Tox21_300140///ANW-15944///CCG-39248///DNC008512///LS-464///NSC757310///AKOS000119813///Tox21_111140_1///6025-45-2 (di-hydrochloride salt)///CS11934///MCULE-7018276061///NSC-757310///RP18955///TRA0056209///UN 2876///1,3-Dihydroxybenzene; 1,3-Benzenediol///IDI1_000041///NCGC00091501-02///NCGC00091501-03///NCGC00091501-04///NCGC00091501-05///NCGC00091501-06///NCGC00253918-01///NCGC00259966-01///4CN-0976///AC-14363///AJ-08122///AK-79460///AN-42882///BC207605///BP-21158///BR-79460///CJ-00074///KB-60339///OR000328///OR199748///ZB000464///AB1009335///ST2413782///TR-001961///FT-0606668///FT-0674352///R0008///ST50214427///3252-EP2270101A1///3252-EP2280005A1///3252-EP2289884A1///3252-EP2298312A1///3252-EP2311806A2///3252-EP2314579A1///6393-EP2289483A1///6393-EP2371806A1///6393-EP2372017A1///C01751///D00133///M-6074///TRANSGENIC MODEL EVALUATION (RESORCINOL)///4-06-00-05658 (Beilstein Handbook Reference)///A801880///3B4-0915///I01-6006///Q-201666///3B1-003763///3B1-007541///F1908-0097///TRANSGENIC LEP (RESORCINOL) (SEE ALSO RESORCINOL)///InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8///RESORCINOL (SEE ALSO TRANSGENIC MODEL EVALUATION (RESORCINOL))///2-[(3,4-Dihydroxy-9,10-dioxo-2-anthryl)methyl-(2-oxido-2-oxoethyl)ammonio]acetate///26982-54-7",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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0.00054857990946]",0.064537638963,"ADDZHRRCUWNSCS-UHFFFAOYSA-N",1381,{"$nulls":3},"C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":3},"LMFA06000011","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA06000011",null,146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,1381,{"$nulls":3},"C9H6O2","HMDB33183","http://www.hmdb.ca/metabolites/HMDB33183",null,"InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",{"$nulls":3},"LMFA06000011","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA06000011",null,146.036779432,"4265-16-1","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","ADDZHRRCUWNSCS-UHFFFAOYSA-N",0,1,0,61341,"http://pubchem.ncbi.nlm.nih.gov/compound/61341","hmdb","4265-16-1///BENZO[B]FURAN-2-CARBOXALDEHYDE///2-BENZOFURANCARBOXALDEHYDE///Benzofuran-2-carbaldehyde///Benzofuran-2-carboxaldehyde///1-benzofuran-2-carbaldehyde///1-benzofuran-2-carboxaldehyde///2-Formylbenzofuran///2-Benzofurancarbaldehyde///Benzofuran-2-aldehyde///Coumarilaldehyde///2-benzofuran carboxaldehyde///benzo[b]furan-2-carbaldehyde///Benzo(b)-2-furfural///UNII-DGQ01SIT6T///FEMA No. 3128///CHEMBL3189084///ADDZHRRCUWNSCS-UHFFFAOYSA-N///EINECS 224-248-6///SBB010059///benzo(b)furan-2-carboxaldehyde///ZINC00158629///2-benzofuran aldehyde///PubChem7004///ACMC-1ARQV///2-benzofuran carbaldehyde///benzofuran-2 carbaldehyde///2-benzo[b]furan aldehyde///DGQ01SIT6T///benzo-furan-2-carbaldehyde///2-benzo[b]furancarbaldehyde///AC1L1V1O///AC1Q6PW2///DSSTox_CID_27121///DSSTox_RID_82129///DSSTox_GSID_47121///SCHEMBL91009///493449_ALDRICH///CTK1D6195///COUMARONE-2-CARBOXALDEHYDE///ZINC158629///STR06170///Tox21_302448///ANW-74823///BDBM50037880///GEO-00272///MFCD00015463///AKOS000359832///AS-5561///CB-1784///MCULE-5987629499///NE10765///RP01475///VZ21160///NCGC00256910-01///AJ-15269///AK-25961///AN-20271///HE000870///HE342928///KB-47640///ZB006983///CAS-4265-16-1///DB-050952///KB-228348///KB-228349///LS-179656///TR-036784///BB 0260605///FT-0622681///ST24046027///ST50411790///Y9092///EN300-22079///J-640044///T5501886///W-200367///InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XNERWVPQCYSMLC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0213664804305,"XNERWVPQCYSMLC-UHFFFAOYSA-N",142186,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,142186,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C9H6O2","HMDB02359","http://www.hmdb.ca/metabolites/HMDB02359",null,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.036779432,"Phenylpropiolic acid","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","XNERWVPQCYSMLC-UHFFFAOYSA-N",0,1,0,69475,"http://pubchem.ncbi.nlm.nih.gov/compound/69475","wikidata///hmdb","Phenylpropiolic acid///3-Phenylpropiolic acid///637-44-5///Phenylpropynoic acid///3-phenylprop-2-ynoic acid///3-Phenylpropynoic acid///Phenylacetylenecarboxylic acid///3-Phenyl-2-propynoic acid///Phenylacetylene monocarboxylic acid///2-Propynoic acid, 3-phenyl-///Phenylpropiolate///Propiolic acid, 3-phenyl-///phenyl-propiolic acid///Phenyl propiolic acid///Phenylpropargylic Acid///3-phenyl-propiolic acid///Propiolic acid, phenyl-///beta-phenylpropargylic acid///XNERWVPQCYSMLC-UHFFFAOYSA-N///MFCD00004361///NSC 13669///3-Phenyl-2-propynoate///Phenylpropynoate///Phenylpropioplate///phenyl-propiolate///Phenylpropiolicacid///3-Phenylpropiolate///3-Phenylpropynoate///Phenylpropalic acid///b-phenylpropargylate///3-phenyl-propiolate///Phenylpropioplic acid///Phenyl-propynoic acid///beta-phenylpropargylate///PubChem13737///ACMC-209nhq///b-Phenylpropargylic acid///phenyl-(8CI)propiolate///3-phenyl propiolic acid///3-phenyl-propynoic acid///3-Phenylpropargylic acid///Phenylacetylenecarboxylate///AC1L2BYH///AC1Q5BQE///3-phenylprop-2-ynic acid///AC1Q71JQ///phenyl-(8CI)propiolic acid///3-phenyl-prop-2-ynoic acid///SCHEMBL68968///P31205_ALDRICH",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FCDCVDDFZHJGKZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00373207243005,"FCDCVDDFZHJGKZ-UHFFFAOYSA-N",27346,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C6H10O2S","HMDB40237","http://www.hmdb.ca/metabolites/HMDB40237",null,"InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",{"$nulls":6},146.04015056,"2-methoxy-2-methylthiolan-3-one","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",0,1,0,526189,"http://pubchem.ncbi.nlm.nih.gov/compound/526189","hmdb","2-methoxy-2-methylthiolan-3-one///2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone///AC1LB12K///FCDCVDDFZHJGKZ-UHFFFAOYSA-N///Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone",null,27346,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C6H10O2S","HMDB40237","http://www.hmdb.ca/metabolites/HMDB40237",null,"InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",{"$nulls":6},146.04015056,"2-methoxy-2-methylthiolan-3-one","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3","FCDCVDDFZHJGKZ-UHFFFAOYSA-N",0,1,0,526189,"http://pubchem.ncbi.nlm.nih.gov/compound/526189","hmdb","2-methoxy-2-methylthiolan-3-one///2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone///AC1LB12K///FCDCVDDFZHJGKZ-UHFFFAOYSA-N///Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WNVQBUHCOYRLPA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.52151222219e-08,"d":"8.52E-08"},"WNVQBUHCOYRLPA-UHFFFAOYSA-N",135711,"CHEBI:36955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36955",null,"C3H6N4O3","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.043990052,"Triuret","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",0,1,0,68400,"http://pubchem.ncbi.nlm.nih.gov/compound/68400","chebi///wikidata","Triuret///Carbonyldiurea///Dicarbamylurea///Diimidotricarbonic diamide///1,3-dicarbamylurea///556-99-0///Tricarbonodiimidic diamide///Urea, N,N''-carbonylbis-///N,N'-bis(aminocarbonyl)urea///[(carbamoylamino)carbonyl]urea///2,4-diimidotricarbonic diamide///Urea, N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 29081///NSC-29081///AKOS006340624///MCULE-9269358670///NE57071///A065///OR039497///OR284533",null,135711,"CHEBI:36955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36955",null,"C3H6N4O3","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.043990052,"Triuret","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N","InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)","WNVQBUHCOYRLPA-UHFFFAOYSA-N",0,1,0,68400,"http://pubchem.ncbi.nlm.nih.gov/compound/68400","chebi///wikidata","Triuret///Carbonyldiurea///Dicarbamylurea///Diimidotricarbonic diamide///1,3-dicarbamylurea///556-99-0///Tricarbonodiimidic diamide///Urea, N,N''-carbonylbis-///N,N'-bis(aminocarbonyl)urea///[(carbamoylamino)carbonyl]urea///2,4-diimidotricarbonic diamide///Urea, N,N'-bis(aminocarbonyl)-///1,3-dicarbamoylurea///Urea,N''-carbonylbis-///AC1Q5KTO///AC1L29NV///Tricarbonodiimidic diamide #///Urea,N'-bis(aminocarbonyl)-///SCHEMBL653996///UNII-6ID4233C3S///CHEBI:36955///CTK1H0888///WNVQBUHCOYRLPA-UHFFFAOYSA-N///6ID4233C3S///KST-1B5761///NSC29081///ZINC4582770///EINECS 209-147-7///AR-1B6832///NSC 29081///NSC-29081///AKOS006340624///MCULE-9269358670///NE57071///A065///OR039497///OR284533",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZFSLODLOARCGLH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.45555536906E-5,"d":"1.46E-05"},"ZFSLODLOARCGLH-UHFFFAOYSA-N",153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OKVJCVWFVRATSG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.86922005666E-3,"OKVJCVWFVRATSG-UHFFFAOYSA-N",88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,88025,"CHEBI:17069","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17069","A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group.","C7H8O2","HMDB59712","http://www.hmdb.ca/metabolites/HMDB59712",null,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",null,"C03351","http://www.genome.jp/dbget-bin/www_bget?C03351",null,null,"3-OH-BENZYL-ALCOHOL",124.052429496,"3-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N",0,1,0,102,"http://pubchem.ncbi.nlm.nih.gov/compound/102","msmls///chebi///metacyc///hmdb","3-hydroxybenzyl alcohol///3-(Hydroxymethyl)phenol///620-24-6///3-methylolphenol///m-Hydroxybenzyl alcohol///3-Hydroxybenzylalcohol///Benzenemethanol, 3-hydroxy-///3-Hydroxybenzenemethanol///Benzyl alcohol, m-hydroxy-///KSD 2405///3-Hydroxymethyl-phenol///3-OH-BENZYL-ALCOHOL///CHEBI:17069///EINECS 210-633-6///NSC 60735///SBB068731///AI3-31880///3-hydroxymethylphenol///3-hydroxymethyl phenol///3-hydroxy benzyl alcohol///AC1Q1GYX///AC1Q7BZR///3-(hydroxymethyl)-phenol///3-hydroxy-phenyl-methanol///3-(hydroxy)benzyl alcohol///ACMC-209mz3///3-(Hydroxymethyl)phenol #///3-[(Hydroxy)methyl]phenol///AC1L18HF///SCHEMBL96097///H20601_ALDRICH///RARECHEM AL BD 0067///CHEMBL3337531///54850_FLUKA///ZINC388761///Benzyl alcohol, m-hydroxy- (8CI)///EBD45245///NSC60735///ANW-34045///AR-1F4749///Benzenemethanol, 3-hydroxy- (9CI)///MFCD00004643///NSC-60735///ZINC00388761///AKOS000249424///AS00159///MCULE-7074343589///TRA0056420///VZ26954///AC-10893",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBCATMYQYDCTIZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.84829175853E-3,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730",null,null,"4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJBGVAIXGHZIDY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.69504059524e-05,"d":"2.70E-05"},"RJBGVAIXGHZIDY-UHFFFAOYSA-N",107116,{"$nulls":3},"C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,107116,{"$nulls":3},"C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00194019927936,"FUCUVXOXNOUYJN-UHFFFAOYSA-N",31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,31694,"CHEBI:50484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50484","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"hepta-2,4,6-trienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N",0,1,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCZNDDDSXXMRST-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.99812408012E-3,"HCZNDDDSXXMRST-UHFFFAOYSA-N",185048,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,185048,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BVJSUAQZOZWCKN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.86922005666E-3,"BVJSUAQZOZWCKN-UHFFFAOYSA-N",12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCPORNAVHSWTOJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.14941479919e-05,"d":"2.15E-05"},"HCPORNAVHSWTOJ-UHFFFAOYSA-N",40121,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,40121,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C7H8O2","HMDB40280","http://www.hmdb.ca/metabolites/HMDB40280",null,"InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.052429496,"2-Propionylfuran","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3","HCPORNAVHSWTOJ-UHFFFAOYSA-N",0,1,0,76662,"http://pubchem.ncbi.nlm.nih.gov/compound/76662","hmdb","2-Propionylfuran///3194-15-8///1-(2-Furyl)propan-1-one///1-Propanone, 1-(2-furanyl)-///1-(furan-2-yl)propan-1-one///2-Furyl ethyl ketone///ETHYL FURYL KETONE///Furyl ethyl ketone///1-Propanone, 1-(2-furyl)-///Ethyl 2-furyl ketone///1-(2-furanyl)-1-propanone///HCPORNAVHSWTOJ-UHFFFAOYSA-N///2-Propanoylfuran///ACMC-1CRZR///AC1L2REA///AC1Q5G3D///1-(2-Furyl)-1-propanone///1-Furan-2-yl-propan-1-one///SCHEMBL574955///1-Propanone,1-(2-furanyl)-///1-(2-Furyl)-1-propanone #///1-(furan-2-yl)-propan-1-one///CTK4G7945///ZINC410301///NSC27357///EINECS 221-693-8///AR-1E5192///NSC-27357///ZINC00410301///AKOS000296108///VZ20858///AK309723///HE028803///HE334763///KB-08398///AI3-23587///DB-048129///TC-170314///Z5507///I14-21982///I14-23390///InChI=1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHGVFZTZFXWLCP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.67541160493e-05,"d":"3.68E-05"},"LHGVFZTZFXWLCP-UHFFFAOYSA-N",67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-ICWBMWKASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00194019927936,"d":"1.94E-03"},"FUCUVXOXNOUYJN-ICWBMWKASA-N",31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487",null,"C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115","LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,31718,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487",null,"C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115","LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,124.052429496,"2Z,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-","FUCUVXOXNOUYJN-ICWBMWKASA-N",0,1,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///CHEBI:50487///LMFA01030782///AKOS006374593///(2Z,4E)-2,4,6-Heptatrienoic acid///(2Z,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SITZRXZBFQSDJO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.83322054771E-3,"d":"1.83E-03"},"SITZRXZBFQSDJO-UHFFFAOYSA-N",113606,{"$nulls":3},"C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,113606,{"$nulls":3},"C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXHJRNVPNQKMLR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00190941810833,"QXHJRNVPNQKMLR-UHFFFAOYSA-N",103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,103984,"CHEBI:49262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49262","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"cyclohexa-1,5-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)","QXHJRNVPNQKMLR-UHFFFAOYSA-N",0,1,0,181650,"http://pubchem.ncbi.nlm.nih.gov/compound/181650","chebi","cyclohexa-1,5-diene-1-carboxylic acid///1,5-Cyclohexadiene-1-carboxylicacid///1,5-Cyclohexadiene-1-carboxylic acid///40002-23-1///1,3-cyclohexadiene-2-carboxylic acid///AC1L49FB///SCHEMBL149091///CHEBI:49262///CTK1D8854///AKOS006379389///OR183243",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQOJTGSBENZIOL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.18490374268e-05,"d":"2.18E-05"},"IQOJTGSBENZIOL-UHFFFAOYSA-N",50556,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,50556,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C7H8O2","HMDB32917","http://www.hmdb.ca/metabolites/HMDB32917",null,"InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.052429496,"2-Furylacetone","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3","IQOJTGSBENZIOL-UHFFFAOYSA-N",0,1,0,228583,"http://pubchem.ncbi.nlm.nih.gov/compound/228583","hmdb","2-Furylacetone///Furylacetone///6975-60-6///2-Propanone, 1-(2-furanyl)-///1-(2-Furyl)-2-propanone///Furfuryl methyl ketone///1-(2-Furanyl)-2-propanone///2-Acetonylfuran///Methyl furfuryl ketone///2-Furfuryl methyl ketone///(2-Furyl)-2-propanone///UNII-SI59VJ54CN///1-(furan-2-yl)propan-2-one///2-Propanone, 1-(2-furyl)-///IQOJTGSBENZIOL-UHFFFAOYSA-N///1-(2-FURYL)PROPAN-2-ONE///Furyl acetone///1-Furyl-2-propanone///2-Furyl-2-propanone///2-Furanyl-2-propanone///1-(2-Furanyl)acetone///AC1Q5CGW///AC1L5GC2///SI59VJ54CN///1-(2-Furyl)-propan-2-one///FEMA No. 2496///SCHEMBL2419208///NSC21607///ZINC1583724///EINECS 230-234-0///AR-1J1077///NSC 21607///NSC-21607///ZINC01583724///AKOS022201414///2-Propanone, 1-(2-furyl)- (8CI)///AN-18132///CJ-25182///HE009457///HE095334///F0001-1812///90080-18-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFJLCGVTHRGAH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.60160539311e-05,"d":"3.60E-05"},"KEFJLCGVTHRGAH-UHFFFAOYSA-N",60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIPPWFOQEKKFEE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00186654695353,"OIPPWFOQEKKFEE-UHFFFAOYSA-N",87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,87412,"CHEBI:16536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16536","A 5-alkylresorcinol in which the alkyl group is specified as methyl.","C7H8O2","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",null,"C00727","http://www.genome.jp/dbget-bin/www_bget?C00727",null,null,"ORCINOL-CPD",124.052429496,"Orcinol","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","OIPPWFOQEKKFEE-UHFFFAOYSA-N",0,1,0,10436,"http://pubchem.ncbi.nlm.nih.gov/compound/10436","chebi///wikidata///metacyc","Orcinol///3,5-Dihydroxytoluene///5-methylbenzene-1,3-diol///504-15-4///5-METHYLRESORCINOL///1,3-Dihydroxy-5-methylbenzene///Orcin///5-Methyl-1,3-benzenediol///3-Hydroxy-5-methylphenol///5-Methylresorcin///3,5-Toluenediol///Orcinol, 5-methylresorcinol///Resorcinol, 5-methyl-///1,3-Benzenediol, 5-methyl-///Orcinol anhydrous///5-Methyl Resorcinol///5-Methyl-1,3-dihydroxybenzene///NSC 12441///5-Methylresorcinol anhydrous///5-Methyl-benzene-1,3-diol///CHEBI:16536///OIPPWFOQEKKFEE-UHFFFAOYSA-N///EINECS 207-984-2///1,5-DIHYDROXY-3-METHYLBENZENE///BRN 1071903///AI3-23954///Oricinol///Orcine///5-methyl-resorcinol///PubChem15386///3,5-Dihydroxy-toluene///5-METHYLRESONCINOL///5-methylbenzen-1,3-diol///Methylresorcinol (Related)///WLN: QR CQ E1///SCHEMBL68497///METHYLRESORCINOL-(5)///KSC269I4F///2,6-DIMETHYLRESORCINOL///447420_ALDRICH///AC1L1V72///CHEMBL110059///O1875_SIAL///O8208_SIAL///UNII-534PMB3438///CTK1G9442///ABLOCK AB-13-7460///BB_SC-6907///ZINC391826///NSC12441",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CQRYARSYNCAZFO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00185935831884,"d":"1.86E-03"},"CQRYARSYNCAZFO-UHFFFAOYSA-N",17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl alcohol///Diathesin///Benzenemethanol, 2-hydroxy-///o-Methylolphenol///2-Hydroxymethylphenol///o-(Hydroxymethyl)phenol///2-Hydroxybenzenemethanol///Benzyl alcohol, o-hydroxy-///Salicylalkohol///salicylic alcohol///2-Hydroxybenzylalcohol///2-Hydroxybenzylalkohol///alpha-Hydroxy-o-cresol///alpha,2-Dihydroxytoluene///NSC 3814///Salicyl alcohol [USAN]///.alpha.-Hydroxy-o-cresol///.alpha.,2-Dihydroxytoluene///UNII-FA1N0842KB///CHEBI:16464///CQRYARSYNCAZFO-UHFFFAOYSA-N///EINECS 201-960-5///MFCD00004617///SBB065036///BRN 1907195///NCGC00094779-01///AI3-03990///Salicyl alcohol (USAN)///DSSTox_CID_25843///DSSTox_RID_81166///DSSTox_GSID_45843///CAS-90-01-7///Saligenine///2-hydroxymethyl-phenol///2-Hydroxymethyl phenol///PubChem15359///PubChem21869///Spectrum_000944///2-hydroxy benzyl alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,17623,"CHEBI:16464","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16464","A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.","C7H8O2","HMDB59709","http://www.hmdb.ca/metabolites/HMDB59709",null,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",null,"C02323","http://www.genome.jp/dbget-bin/www_bget?C02323",null,null,"CPD-173",124.052429496,"salicyl alcohol","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","CQRYARSYNCAZFO-UHFFFAOYSA-N",0,1,0,5146,"http://pubchem.ncbi.nlm.nih.gov/compound/5146","chebi///wikidata///metacyc///hmdb","salicyl alcohol///2-HYDROXYBENZYL ALCOHOL///2-(Hydroxymethyl)phenol///Saligenin///90-01-7///2-Methylolphenol///Saligenol///o-Hydroxybenzyl 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alcohol///AC1L1JPF///Spectrum2_001311///Spectrum3_000896///Spectrum4_000991///Spectrum5_001190///2-(hydroxymethyl)-phenol///(2-Hydroxyphenyl)methanol///bmse000768///AC1Q7BY0///SCHEMBL15639///BSPBio_002510///KBioGR_001421///KBioSS_001424///DivK1c_000657///SPECTRUM1500531///SPBio_001401///166952_ALDRICH///AC1Q7C99///CHEMBL280802///FA1N0842KB///ZINC2054///CTK3I9649///HMS502A19///KBio1_000657///KBio2_001424///KBio2_003992///KBio2_006560///KBio3_001812///NSC3814///TOLUENE,ALPHA,2-DIHYDROXY///NINDS_000657///HMS1920P12///HMS2092G13///Pharmakon1600-01500531///ACMC-209782///ACT08744///HY-B1419///NSC-3814///Tox21_111330///ANW-13632///AR-1L3956///CCG-39249///HTS001324///NSC757317///ZINC00002054///AKOS000249109///Tox21_111330_1///AS00547///BS-3756///CS-4863///CS16243///MCULE-6070464733///NSC-757317///RP19574///TRA0063431///IDI1_000657///NCGC00094779-02///NCGC00094779-03///NCGC00094779-05///4CN-0726///AJ-08126///AK-47595///BR-47595///CJ-00075///K609///KB-24518///LS-43002///OR010962///ZB000470///DB-057178///ST2410043///TC-020742///AM20060376///FT-0686378///ST51037993///EN300-39020///A26232///C02323///D05790///M-6300///4-06-00-05896 (Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUCUVXOXNOUYJN-VNKDHWASSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00194019927936,"FUCUVXOXNOUYJN-VNKDHWASSA-N",31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603","LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781","HYDROQUINONE",124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,31696,"CHEBI:50483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50483","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603","LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781","HYDROQUINONE",124.052429496,"2E,4E,6-heptatrienoic acid","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)","FUCUVXOXNOUYJN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+","FUCUVXOXNOUYJN-VNKDHWASSA-N",0,1,0,15335509,"http://pubchem.ncbi.nlm.nih.gov/compound/15335509","chebi///lipidmaps","2E,4E,6-heptatrienoic acid///trans,trans-hepta-2,4,6-trienoic acid///C7:3n-1,3,5///hepta-2,4,6-trienoic acid///SCHEMBL96612///CHEBI:50483///CHEBI:50484///LMFA01030781///(2E,4E)-2,4,6-Heptatrienoic acid///(2E,4E)-hepta-2,4,6-trienoic acid",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.34176625079e-05,"d":"3.34E-05"},"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",{"$nulls":5},"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",{"$nulls":5},"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NWVVVBRKAWDGAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.34176625079e-05,"d":"3.34E-05"},"NWVVVBRKAWDGAB-UHFFFAOYSA-N",84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LEPIIFKETJFCNZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.07917027189e-06,"d":"9.08E-06"},"LEPIIFKETJFCNZ-UHFFFAOYSA-N",176912,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","No description","C7H8O2","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,5054,"http://pubchem.ncbi.nlm.nih.gov/compound/5054","chebi///wikidata///metacyc///hmdb","resorcinol///1,3-Benzenediol///108-46-3///Resorcin///1,3-Dihydroxybenzene///benzene-1,3-diol///m-Hydroquinone///3-Hydroxyphenol///Resorcine///m-Hydroxyphenol///m-Dihydroxybenzene///Dihydroxybenzol///Resorcinolum///m-Benzenediol///m-Dioxybenzene///Developer O///Developer R///Developer RS///Fouramine RS///Fourrine EW///Pelagol RS///Pelagol Grey RS///Fourrine 79///Nako TGG///Durafur developer G///Resorzin///Phenol, m-hydroxy-///C.I. Developer 4///Benzene, m-dihydroxy-///Acnomel///Resorcino///Rezamid///Sulforcin///C.I. Oxidation Base 31///Rcra waste number U201///Benzene, 1,3-dihydroxy-///3-Hydroxycyclohexadien-1-one///RCRA waste no. U201///.alpha.-Resorcinol///Resorcin (JAN)///Resorcin (TN)///Resorcinol (USP)///FEMA No. 3589///Caswell No. 723///Resorcinol, homopolymer///NCI-C05970///C.I. 76505///NSC 1571///UNII-YUL4LO94HK///1,3-Benzenediol, homopolymer///CHEMBL24147///CCRIS 4052///HSDB 722///CHEBI:27810///GHMLBKRAJCXXBS-UHFFFAOYSA-N///Resorcinol [UN2876]  [Poison]///Resorcinol [USP]///EINECS 203-585-2///MFCD00002269///SBB040843///UN2876///EPA Pesticide Chemical Code 071401///BRN 0906905///NCGC00091501-01///AI3-03996///BENZENE,1,3-DIHYDROXY   RESORCINOL///DSSTox_CID_1238///DSSTox_RID_76030///DSSTox_GSID_21238///RCO///CAS-108-46-3///Phoroglucin///Eskamel///3-hydroxy-phenol///3aqt///3-Hydroxy phenol///Rodol RS///benzen-1,3-diol///1,3-benzene diol///5-alkenylresorcinols///Resorcine, technical///ZINC00002028///1,3-dihyroxybenzene///1,3-Dihydroxybenzol///Acnomel (Salt/Mix)///Eskamel (Salt/Mix)///Rezamid (Salt/Mix)///phenol derivative, 3///Benzene,3-dihydroxy-///Sulforcin (Salt/Mix)///PubChem22214///Spectrum_000173///5-alkatrienylresorcinols///AC1L1JIF///Spectrum2_001310///Spectrum3_000895///Spectrum4_000990///Spectrum5_001152///ACMC-1BUC4///WLN: QR CQ///YUL4LO94HK///5-alkylbenzene-1,3-diol///bmse000415///1,3-Dihydroxybenzene, XII///NCIOpen2_003867///SCHEMBL15515///KBioGR_001399///KBioSS_000653///KSC174M8L///BIDD:ER0285///DivK1c_000041///SPECTRUM1500527///W358908_ALDRICH///SPBio_001379///16101_RIEDEL///307521_ALDRICH///AC1Q791C///R5645_SIAL///ZINC2028///Jsp000731///83601_FLUKA///BDBM26189///CHEBI:52679///CHEBI:52730///CHEBI:52731///CTK0H4685///HMS500C03///KBio1_000041///KBio2_000653///KBio2_003221///KBio2_005789///KBio3_001810///NSC1571///4e49///NINDS_000041///Resorcinol [UN2876] [Poison]///16101_SIAL///HMS1920P06///HMS2092G07///Pharmakon1600-01500527///307521_SIAL///398047_SIAL///HY-B0907///NSC-1571///Tox21_111140///Tox21_202417///Tox21_300140///ANW-15944///CCG-39248///DNC008512///LS-464///NSC757310///AKOS000119813///Tox21_111140_1///6025-45-2 (di-hydrochloride salt)///CS11934///MCULE-7018276061///NSC-757310///RP18955///TRA0056209///UN 2876///1,3-Dihydroxybenzene; 1,3-Benzenediol///IDI1_000041///NCGC00091501-02///NCGC00091501-03///NCGC00091501-04///NCGC00091501-05///NCGC00091501-06///NCGC00253918-01///NCGC00259966-01///4CN-0976///AC-14363///AJ-08122///AK-79460///AN-42882///BC207605///BP-21158///BR-79460///CJ-00074///KB-60339///OR000328///OR199748///ZB000464///AB1009335///ST2413782///TR-001961///FT-0606668///FT-0674352///R0008///ST50214427///3252-EP2270101A1///3252-EP2280005A1///3252-EP2289884A1///3252-EP2298312A1///3252-EP2311806A2///3252-EP2314579A1///6393-EP2289483A1///6393-EP2371806A1///6393-EP2372017A1///C01751///D00133///M-6074///TRANSGENIC MODEL EVALUATION (RESORCINOL)///4-06-00-05658 (Beilstein Handbook Reference)///A801880///3B4-0915///I01-6006///Q-201666///3B1-003763///3B1-007541///F1908-0097///TRANSGENIC LEP (RESORCINOL) (SEE ALSO RESORCINOL)///InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8///RESORCINOL (SEE ALSO TRANSGENIC MODEL EVALUATION (RESORCINOL))///2-[(3,4-Dihydroxy-9,10-dioxo-2-anthryl)methyl-(2-oxido-2-oxoethyl)ammonio]acetate///26982-54-7",null,176912,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","No description","C7H8O2","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.052429496,"Untitled","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2","LEPIIFKETJFCNZ-UHFFFAOYSA-N",0,0,0,5054,"http://pubchem.ncbi.nlm.nih.gov/compound/5054","chebi///wikidata///metacyc///hmdb","resorcinol///1,3-Benzenediol///108-46-3///Resorcin///1,3-Dihydroxybenzene///benzene-1,3-diol///m-Hydroquinone///3-Hydroxyphenol///Resorcine///m-Hydroxyphenol///m-Dihydroxybenzene///Dihydroxybenzol///Resorcinolum///m-Benzenediol///m-Dioxybenzene///Developer O///Developer R///Developer RS///Fouramine RS///Fourrine EW///Pelagol RS///Pelagol Grey RS///Fourrine 79///Nako TGG///Durafur developer G///Resorzin///Phenol, m-hydroxy-///C.I. Developer 4///Benzene, m-dihydroxy-///Acnomel///Resorcino///Rezamid///Sulforcin///C.I. Oxidation Base 31///Rcra waste number U201///Benzene, 1,3-dihydroxy-///3-Hydroxycyclohexadien-1-one///RCRA waste no. U201///.alpha.-Resorcinol///Resorcin (JAN)///Resorcin (TN)///Resorcinol (USP)///FEMA No. 3589///Caswell No. 723///Resorcinol, homopolymer///NCI-C05970///C.I. 76505///NSC 1571///UNII-YUL4LO94HK///1,3-Benzenediol, homopolymer///CHEMBL24147///CCRIS 4052///HSDB 722///CHEBI:27810///GHMLBKRAJCXXBS-UHFFFAOYSA-N///Resorcinol [UN2876]  [Poison]///Resorcinol [USP]///EINECS 203-585-2///MFCD00002269///SBB040843///UN2876///EPA Pesticide Chemical Code 071401///BRN 0906905///NCGC00091501-01///AI3-03996///BENZENE,1,3-DIHYDROXY   RESORCINOL///DSSTox_CID_1238///DSSTox_RID_76030///DSSTox_GSID_21238///RCO///CAS-108-46-3///Phoroglucin///Eskamel///3-hydroxy-phenol///3aqt///3-Hydroxy phenol///Rodol RS///benzen-1,3-diol///1,3-benzene diol///5-alkenylresorcinols///Resorcine, technical///ZINC00002028///1,3-dihyroxybenzene///1,3-Dihydroxybenzol///Acnomel (Salt/Mix)///Eskamel (Salt/Mix)///Rezamid (Salt/Mix)///phenol derivative, 3///Benzene,3-dihydroxy-///Sulforcin (Salt/Mix)///PubChem22214///Spectrum_000173///5-alkatrienylresorcinols///AC1L1JIF///Spectrum2_001310///Spectrum3_000895///Spectrum4_000990///Spectrum5_001152///ACMC-1BUC4///WLN: QR CQ///YUL4LO94HK///5-alkylbenzene-1,3-diol///bmse000415///1,3-Dihydroxybenzene, XII///NCIOpen2_003867///SCHEMBL15515///KBioGR_001399///KBioSS_000653///KSC174M8L///BIDD:ER0285///DivK1c_000041///SPECTRUM1500527///W358908_ALDRICH///SPBio_001379///16101_RIEDEL///307521_ALDRICH///AC1Q791C///R5645_SIAL///ZINC2028///Jsp000731///83601_FLUKA///BDBM26189///CHEBI:52679///CHEBI:52730///CHEBI:52731///CTK0H4685///HMS500C03///KBio1_000041///KBio2_000653///KBio2_003221///KBio2_005789///KBio3_001810///NSC1571///4e49///NINDS_000041///Resorcinol [UN2876] [Poison]///16101_SIAL///HMS1920P06///HMS2092G07///Pharmakon1600-01500527///307521_SIAL///398047_SIAL///HY-B0907///NSC-1571///Tox21_111140///Tox21_202417///Tox21_300140///ANW-15944///CCG-39248///DNC008512///LS-464///NSC757310///AKOS000119813///Tox21_111140_1///6025-45-2 (di-hydrochloride salt)///CS11934///MCULE-7018276061///NSC-757310///RP18955///TRA0056209///UN 2876///1,3-Dihydroxybenzene; 1,3-Benzenediol///IDI1_000041///NCGC00091501-02///NCGC00091501-03///NCGC00091501-04///NCGC00091501-05///NCGC00091501-06///NCGC00253918-01///NCGC00259966-01///4CN-0976///AC-14363///AJ-08122///AK-79460///AN-42882///BC207605///BP-21158///BR-79460///CJ-00074///KB-60339///OR000328///OR199748///ZB000464///AB1009335///ST2413782///TR-001961///FT-0606668///FT-0674352///R0008///ST50214427///3252-EP2270101A1///3252-EP2280005A1///3252-EP2289884A1///3252-EP2298312A1///3252-EP2311806A2///3252-EP2314579A1///6393-EP2289483A1///6393-EP2371806A1///6393-EP2372017A1///C01751///D00133///M-6074///TRANSGENIC MODEL EVALUATION (RESORCINOL)///4-06-00-05658 (Beilstein Handbook Reference)///A801880///3B4-0915///I01-6006///Q-201666///3B1-003763///3B1-007541///F1908-0097///TRANSGENIC LEP (RESORCINOL) (SEE ALSO RESORCINOL)///InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8///RESORCINOL (SEE ALSO TRANSGENIC MODEL EVALUATION (RESORCINOL))///2-[(3,4-Dihydroxy-9,10-dioxo-2-anthryl)methyl-(2-oxido-2-oxoethyl)ammonio]acetate///26982-54-7",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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Oxidation Base 26///benzenediol///Oxyphenate///Pyrokatechin///Pyrokatechol///Katechol///Phthalic alcohol///NCI-C55856///Katechol [Czech]///Pyrocatechinic acid///Catechol-pyrocatechol///Pyrokatechin [Czech]///Pyrokatechol [Czech]///C.I. 76500///CI Oxidation Base 26///NSC 1573///UNII-LF3AJ089DQ///CCRIS 741///CHEMBL280998///CHEBI:18135///HSDB 1436///YCIMNLLNPGFGHC-UHFFFAOYSA-N///EINECS 204-427-5///MFCD00002188///CAQ",null,191050,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","No description","C7H8O2","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.052429496,"Untitled","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-6(8)4-3-5-7(2)9/h4H2,1-2H3","VGMSDNNHNVSXEL-UHFFFAOYSA-N",0,0,0,289,"http://pubchem.ncbi.nlm.nih.gov/compound/289","chebi///msmls///wikidata///metacyc///hmdb","pyrocatechol///catechol///1,2-dihydroxybenzene///1,2-benzenediol///120-80-9///benzene-1,2-diol///pyrocatechin///2-hydroxyphenol///Pyrocatechine///o-Dihydroxybenzene///o-Dioxybenzene///o-Hydroquinone///o-Phenylenediol///Oxyphenic acid///o-Benzenediol///Phthalhydroquinone///o-Hydroxyphenol///Fouramine PCH///Durafur developer C///Pelagol Grey C///Fourrine 68///Catechin (phenol)///Catechol (phenol)///o-Diphenol///Benzene, o-dihydroxy-///C.I. Oxidation Base 26///benzenediol///Oxyphenate///Pyrokatechin///Pyrokatechol///Katechol///Phthalic alcohol///NCI-C55856///Katechol [Czech]///Pyrocatechinic acid///Catechol-pyrocatechol///Pyrokatechin [Czech]///Pyrokatechol [Czech]///C.I. 76500///CI Oxidation Base 26///NSC 1573///UNII-LF3AJ089DQ///CCRIS 741///CHEMBL280998///CHEBI:18135///HSDB 1436///YCIMNLLNPGFGHC-UHFFFAOYSA-N///EINECS 204-427-5///MFCD00002188///CAQ",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LAIIYRQVJVODPJ-SSDOTTSWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.84572247056E-3,"d":"1.85E-03"},"LAIIYRQVJVODPJ-SSDOTTSWSA-N",181126,null,null,"No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,181126,null,null,"No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2","LAIIYRQVJVODPJ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2/t7-/m1/s1","LAIIYRQVJVODPJ-SSDOTTSWSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XCSQXCKDEVRTHN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00184436416609,"d":"1.84E-03"},"XCSQXCKDEVRTHN-UHFFFAOYSA-N",139500,{"$nulls":3},"C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",{"$nulls":3},"LMFA06000011","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA06000011","CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,139500,{"$nulls":3},"C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",{"$nulls":3},"LMFA06000011","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA06000011","CPD-14382",124.052429496,"cyclohexa-1,4-diene-1-carboxylic acid","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H,8,9)","XCSQXCKDEVRTHN-UHFFFAOYSA-N",0,1,0,297211,"http://pubchem.ncbi.nlm.nih.gov/compound/297211","metacyc","cyclohexa-1,4-diene-1-carboxylic acid///4315-35-9///1,4-Cyclohexadiene-1-carboxylic acid///NSC168028///AC1L6RAI///SCHEMBL1046193///CTK1D8858///Cyclohexa-1,4-dienecarboxylic acid///ZINC1669169///1,4-Cyclohexadiene-1-carboxylicacid///cyclohexa-1,4-diene-1-carboxylicacid///AKOS006378585///NSC-168028///1,4-Cyclohexadiene-1-carboxylic acid #///OR270611",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CNHDIAIOKMXOLK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.85943537391E-3,"CNHDIAIOKMXOLK-UHFFFAOYSA-N",16808,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,16808,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PGSWEKYNAOWQDF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00184118017891,"PGSWEKYNAOWQDF-UHFFFAOYSA-N",93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,93419,"CHEBI:18404","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18404","A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",null,"C02923","http://www.genome.jp/dbget-bin/www_bget?C02923",null,null,"CPD-111",124.052429496,"3-methylcatechol","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","PGSWEKYNAOWQDF-UHFFFAOYSA-N",0,1,0,340,"http://pubchem.ncbi.nlm.nih.gov/compound/340","chebi///wikidata///metacyc","3-methylcatechol///3-methylbenzene-1,2-diol///488-17-5///3-Methylpyrocatechol///2,3-dihydroxytoluene///1,2-Benzenediol, 3-methyl-///2,3-Toluenediol///Dihydroxytoluene///Pyrocatechol, 3-methyl-///1,2-Dihydroxy-3-methylbenzene///Catechol, 3-methyl-///3-METHYL CATECHOL///3-Methyl-1,2-benzenediol///3-Methyl-1,2-dihydroxybenzene///3-METHYL-BENZENE-1,2-DIOL///NSC 66523///CHEBI:18404///PGSWEKYNAOWQDF-UHFFFAOYSA-N///EINECS 207-672-6///SBB055151///BRN 0774602///AI3-61047///2, 3-Toluenediol///PubChem17861///2-Hydroxy-3-methylphenol///ACMC-209ke4///bmse000334///UNII-0HUZ4Q9R8C///1,2-Benzenediol, methyl-///AC1Q79NQ///WLN: QR BQ C1///0HUZ4Q9R8C///SCHEMBL67369///2,3-Dihydroxytoluene polymer///M34006_ALDRICH///KSC191O0F///AC1L190S///CHEMBL1173328///SCHEMBL10526382///1, 2-Dihydroxy-3-methylbenzene///3-Methyl-1, 2-dihydroxybenzene///3-methyl-1,2-dihydroxy benzene///CTK0J1702///HMS1789D12///NSC66523///STR09012///ANW-30698///AR-1F4072///NSC-66523///ZINC13512198",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNYDIAAMUCQQDE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.85943537391E-3,"FNYDIAAMUCQQDE-UHFFFAOYSA-N",30107,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",null,null,"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,30107,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C7H8O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",null,null,"4-METHYLRESORCINOL",124.052429496,"4-methylbenzene-1,3-diol","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","FNYDIAAMUCQQDE-UHFFFAOYSA-N",0,1,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MYDVJLOKNIAHPH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.33132929937e-05,"d":"5.33E-05"},"MYDVJLOKNIAHPH-UHFFFAOYSA-N",78299,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,78299,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GCQHUBANENYTLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.21281705709e-05,"d":"4.21E-05"},"GCQHUBANENYTLB-UHFFFAOYSA-N",33721,"CHEBI:28104","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28104",null,"C6H8N2O","HMDB04181","http://www.hmdb.ca/metabolites/HMDB04181",null,"InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"Methylimidazoleacetaldehyde","InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N",0,1,0,193545,"http://pubchem.ncbi.nlm.nih.gov/compound/193545","chebi///hmdb","Methylimidazoleacetaldehyde///19639-03-3///1H-Imidazole-4-acetaldehyde, 1-methyl-///Methylimidazole acetaldehyde///1-Methylimidazole-4-acetaldehyde///1-Methylimidazol-3-ylacetaldehyde///(1-METHYL-1H-IMIDAZOL-4-YL)-ACETALDEHYDE///(1-methyl-1H-imidazol-4-yl)acetaldehyde///2-(1-methyl-1H-imidazol-4-yl)acetaldehyde///AC1L4WIB///AC1Q6QJD///SCHEMBL873272///N-Methylimidazole-3-acetaldehyde///CHEBI:28104///CTK4E1959///HMDB04181///ZINC895896///AR-1C3515///AKOS006230342///2-(1-methylimidazol-4-yl)acetaldehyde///1H-Imidazole-4-acetaldehyde,1-methyl-///AK315495///HE180333///HE180334///KB-205185///Y1291///C05827",null,33721,"CHEBI:28104","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28104",null,"C6H8N2O","HMDB04181","http://www.hmdb.ca/metabolites/HMDB04181",null,"InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"Methylimidazoleacetaldehyde","InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3","GCQHUBANENYTLB-UHFFFAOYSA-N",0,1,0,193545,"http://pubchem.ncbi.nlm.nih.gov/compound/193545","chebi///hmdb","Methylimidazoleacetaldehyde///19639-03-3///1H-Imidazole-4-acetaldehyde, 1-methyl-///Methylimidazole acetaldehyde///1-Methylimidazole-4-acetaldehyde///1-Methylimidazol-3-ylacetaldehyde///(1-METHYL-1H-IMIDAZOL-4-YL)-ACETALDEHYDE///(1-methyl-1H-imidazol-4-yl)acetaldehyde///2-(1-methyl-1H-imidazol-4-yl)acetaldehyde///AC1L4WIB///AC1Q6QJD///SCHEMBL873272///N-Methylimidazole-3-acetaldehyde///CHEBI:28104///CTK4E1959///HMDB04181///ZINC895896///AR-1C3515///AKOS006230342///2-(1-methylimidazol-4-yl)acetaldehyde///1H-Imidazole-4-acetaldehyde,1-methyl-///AK315495///HE180333///HE180334///KB-205185///Y1291///C05827",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VKJIAEQRKBQLLA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.09837750398E-5,"d":"6.10E-05"},"VKJIAEQRKBQLLA-UHFFFAOYSA-N",128329,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,128329,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C6H8N2O","HMDB31852","http://www.hmdb.ca/metabolites/HMDB31852",null,"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",124.063662876,"2-METHOXY-3-METHYLPYRAZINE","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","VKJIAEQRKBQLLA-UHFFFAOYSA-N",0,1,0,17898,"http://pubchem.ncbi.nlm.nih.gov/compound/17898","hmdb","2-METHOXY-3-METHYLPYRAZINE///2847-30-5///2-Methyl-3-methoxypyrazine///2-Methoxy-3-methyl-pyrazine///Pyrazine, 2-methoxy-3-methyl-///2-methoxy-3-methyl pyrazine///UNII-04O7CN9Q85///68378-13-2///VKJIAEQRKBQLLA-UHFFFAOYSA-N///Pyrazine, 2-methoxy-3(or 5)-methyl-///2-METHOXY-3(5/6)-METHYL PYRAZINE///ST50411503///PYRAZINE,2-METHOXY-3(OR 5)-METHYL-///ZINC00405269///PubChem9109///AC1L2AWW///ACMC-209h2s///3-Methoxy-2-methylpyrazine///2-Methoxyl-3-methylpyrazine///KSC491G2L///SCHEMBL422296///W318302_ALDRICH///Pyrazine, 2-methyl-3-methoxy///297941_ALDRICH///CHEMBL329881///Jsp005456///CTK3J1325///VKJIAEQRKBQLLA-UHFFFAOYSA-///04O7CN9Q85///ZINC405269///ACN-S003351///EINECS 220-651-6///EINECS 269-881-9///ANW-26402///AKOS015852303///MCULE-1881794975///NE10427///QC-6823///TRA0059664///VP40052///AC-16642///AJ-22444///AK-29085///AM100621///AN-20175///CJ-04063///HE000424///HE331677///KB-68919///ZB013623",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJBPQOAHJORLDU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.02701036069e-05,"d":"5.03E-05"},"NJBPQOAHJORLDU-UHFFFAOYSA-N",177583,null,null,"No description","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,177583,null,null,"No description","C6H8N2O",{"$nulls":3},"InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-7-3-6(4-9)8-5/h2-3,9H,4H2,1H3","NJBPQOAHJORLDU-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OHQNWZNVCSEVEQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.64949621699E-5,"d":"4.65E-05"},"OHQNWZNVCSEVEQ-UHFFFAOYSA-N",87142,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C6H8N2O","HMDB40141","http://www.hmdb.ca/metabolites/HMDB40141",null,"InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.063662876,"2-Methoxy-5-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",0,1,0,76153,"http://pubchem.ncbi.nlm.nih.gov/compound/76153","hmdb","2-Methoxy-5-methylpyrazine///2882-22-6///Pyrazine,2-methoxy-5-methyl-///Pyrazine, 2-methoxy-5-methyl-///6-Methoxy-3-methylpyrazine///Pyrazine, 2-methyl-5-methoxy///2-METHYL-5-METHOXYPYRAZINE///AC1L2QAA///SCHEMBL46319///UNII-LJ792258CD///AC1Q57T2///Jsp005500///CTK4G2155///OHQNWZNVCSEVEQ-UHFFFAOYSA-N///LJ792258CD///ZINC1840969///EINECS 220-738-9///AR-1H2033///AKOS006281032///AJ-31746///AK113458///HE028844///HE331994///SC-87839///KB-231196///W-107025///UNII-457UQ35J2T component OHQNWZNVCSEVEQ-UHFFFAOYSA-N///UNII-5EL6DY801U component OHQNWZNVCSEVEQ-UHFFFAOYSA-N",null,87142,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C6H8N2O","HMDB40141","http://www.hmdb.ca/metabolites/HMDB40141",null,"InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.063662876,"2-Methoxy-5-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",0,1,0,76153,"http://pubchem.ncbi.nlm.nih.gov/compound/76153","hmdb","2-Methoxy-5-methylpyrazine///2882-22-6///Pyrazine,2-methoxy-5-methyl-///Pyrazine, 2-methoxy-5-methyl-///6-Methoxy-3-methylpyrazine///Pyrazine, 2-methyl-5-methoxy///2-METHYL-5-METHOXYPYRAZINE///AC1L2QAA///SCHEMBL46319///UNII-LJ792258CD///AC1Q57T2///Jsp005500///CTK4G2155///OHQNWZNVCSEVEQ-UHFFFAOYSA-N///LJ792258CD///ZINC1840969///EINECS 220-738-9///AR-1H2033///AKOS006281032///AJ-31746///AK113458///HE028844///HE331994///SC-87839///KB-231196///W-107025///UNII-457UQ35J2T component OHQNWZNVCSEVEQ-UHFFFAOYSA-N///UNII-5EL6DY801U component OHQNWZNVCSEVEQ-UHFFFAOYSA-N",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XIWMTQIUUWJNRP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.09103954108e-05,"d":"8.09E-05"},"XIWMTQIUUWJNRP-UHFFFAOYSA-N",141191,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C6H8N2O","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,141191,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C6H8N2O","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QYANNJBVADZUDN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.34517727831e-05,"d":"4.35E-05"},"QYANNJBVADZUDN-UHFFFAOYSA-N",177196,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C6H8N2O","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,177196,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C6H8N2O","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.9815735,17643946,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016429901123047, 9462.912109375), (53.249137878417969, 8273.1611328125), (56.046470642089844, 6844.89892578125), (59.627777099609375, 6390.60546875), (64.928314208984375, 14833.611328125), (64.955673217773438, 8121.6220703125), (65.039482116699219, 58113.55078125), (68.484939575195312, 7500.74853515625), (83.013557434082031, 16216.5830078125), (84.0452880859375, 7923.8662109375), (86.214141845703125, 6911.60302734375), (86.22119140625, 6948.51123046875), (87.570831298828125, 8138.501953125), (91.0550537109375, 934421.0625), (91.482063293457031, 19323.82421875), (92.058456420898438, 30770.439453125), (98.34881591796875, 12535.11328125), (104.90808868408203, 9435.1005859375), (118.0655517578125, 19501.0703125), (119.04972076416016, 2890208.0), (120.05323028564453, 100351.5), (122.0198974609375, 15580.0107421875), (123.96474456787109, 83874.0703125), (124.01549530029297, 156861.703125), (142.02601623535156, 9748.0712890625), (146.0601806640625, 17196.46484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDBUORNHWAZSNU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.45703591615e-05,"d":"3.46E-05"},"GDBUORNHWAZSNU-UHFFFAOYSA-N",34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,34008,"CHEBI:27449","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27449","An N-acylimidazole compound having propanoyl as the acyl group.","C6H8N2O","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.063662876,"N-Propionylimidazole","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3","GDBUORNHWAZSNU-UHFFFAOYSA-N",0,1,0,77770,"http://pubchem.ncbi.nlm.nih.gov/compound/77770","chebi","N-Propionylimidazole///1-Propionylimidazole///N-Propanoylimidazole///4122-52-5///Propionylimidazolide///1-(1-Oxopropyl)-1H-imidazole///1-(1H-imidazol-1-yl)propan-1-one///1H-Imidazole, 1-(1-oxopropyl)-///1-Propionyl-1H-imidazole///C03007///AC1L2TS2///AC1Q5KA1///1-imidazol-1-ylpropan-1-one///SCHEMBL5217912///CHEBI:27449///CTK4I4436///GDBUORNHWAZSNU-UHFFFAOYSA-N///ZINC901601///EINECS 223-922-7///AR-1K8102///ZINC00901601///AKOS006343922///1-Propanone,1-(1H-imidazol-1-yl)-///1-Propanone, 1-(1H-imidazol-1-yl)-///AK501703///HE019850///HE153009///ZB015294///DB-049728",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3299279,29099046,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.03961181640625, 89446.484375), (67.856437683105469, 14239.30859375), (76.971122741699219, 16377.4658203125), (91.055007934570312, 1812572.125), (91.482269287109375, 26627.193359375), (92.019020080566406, 15916.8330078125), (92.058357238769531, 25275.052734375), (98.348976135253906, 16793.275390625), (111.99500274658203, 17615.48046875), (118.06537628173828, 18698.015625), (119.04969024658203, 5553078.0), (120.05272674560547, 153037.96875), (123.96506500244141, 59617.21484375), (124.01530456542969, 235061.09375), (146.06045532226562, 19382.52734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NHOKUDODDWSIAJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0049595002499,"NHOKUDODDWSIAJ-UHFFFAOYSA-N",80698,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C4H6N2O4","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,80698,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C4H6N2O4","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CPD-18013",146.032756672,"uracil glycol","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)","NHOKUDODDWSIAJ-UHFFFAOYSA-N",0,1,0,22062653,"http://pubchem.ncbi.nlm.nih.gov/compound/22062653","metacyc","uracil glycol///SCHEMBL48373///AKOS006346869///HE323862///20433-38-9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3299279,29099046,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.03961181640625, 89446.484375), (67.856437683105469, 14239.30859375), (76.971122741699219, 16377.4658203125), (91.055007934570312, 1812572.125), (91.482269287109375, 26627.193359375), (92.019020080566406, 15916.8330078125), (92.058357238769531, 25275.052734375), (98.348976135253906, 16793.275390625), (111.99500274658203, 17615.48046875), (118.06537628173828, 18698.015625), (119.04969024658203, 5553078.0), (120.05272674560547, 153037.96875), (123.96506500244141, 59617.21484375), (124.01530456542969, 235061.09375), (146.06045532226562, 19382.52734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GETTZEONDQJALK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00033591942282,"d":"3.36E-04"},"GETTZEONDQJALK-UHFFFAOYSA-N",34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,34327,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C7H5F3",{"$nulls":3},"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",{"$nulls":6},146.03433482,"BENZOTRIFLUORIDE","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N",0,1,0,7368,"http://pubchem.ncbi.nlm.nih.gov/compound/7368","chebi///wikidata","BENZOTRIFLUORIDE///(Trifluoromethyl)benzene///Trifluoromethylbenzene///98-08-8///alpha,alpha,alpha-Trifluorotoluene///Phenylfluoroform///Benzene, (trifluoromethyl)-///Benzenyl fluoride///Benzylidyne fluoride///a,a,a-Trifluorotoluene///trifluoro toluene///USAF MA-16///Toluene trifluoride///omega-Trifluorotoluene///CF3Ph///PhCF3///Trifluoromethyl-benzene///NSC 8038///(trifluoromethyl)-benzene///C6H5CF3///CCRIS 2808///CHEBI:36810///HSDB 2077///GETTZEONDQJALK-UHFFFAOYSA-N///alpha, alpha, alpha-trifluorotoluene///EINECS 202-635-0///UN2338///Toluene, alpha,alpha,alpha-trifluoro-///BRN 1906908///AI3-14870///Toluene, .alpha.,.alpha.,.alpha.-trifluoro-///alpha,alpha,alpha-Trifluorotoluene solution///PubChem5423///trifluoromethyl benzene///PubChem18922///(Trifluormethyl)-benzol///4-trifluoromethylbenzene///Trifluoro(phenyl)methane///a,a,a-trifluoro toluene///WLN: FXFFR///.omega.-Trifluorotoluene///m-trifluoromethyl benzene///AC1L1OLP///DSSTox_CID_4589///TRIFLUOROMETHYLBENZEN///SCHEMBL8692///DSSTox_RID_77459///DSSTox_GSID_24589///47582U_SUPELCO///48389_SUPELCO///CHEMBL15897///442429_SUPELCO///547948_ALDRICH///551406_ALDRICH///surrogate standard, epa 601////.alpha.,.alpha.-Trifluorotoluene///alpha,alpha.alpha-trifluorotoluene///NSC8038///LTBB004394///UNII-49R6421K89///547948_SIAL///NSC-8038///ZINC8100863///Tox21_200954///ANW-73037///STL453680///ZINC08100863///AKOS000120183///PHENYL, 4-(TRIFLUOROMETHYL)-///AM62156///AS01270///AS06968///EBD2198676///LS-2038///MCULE-3535839858///RP21035///UN 2338///WF10003///CAS-98-08-8///SURROGATE STANDARD, EPA 601/2///NCGC00091831-01///NCGC00091831-02///NCGC00258507-01///.alpha.,.alpha.,.alpha.-Trifluorotoluene///AJ-57319///AK109136///BC204263///KB-74597///OR012031///OR231252///SC-07487///ST2408383///TR-030285///49R6421K89///FT-0081697///FT-0622737///Benzotrifluoride [UN2338] [Flammable liquid]///W-3578///36774-EP2275407A1///36774-EP2301918A1///36774-EP2308862A1///36774-EP2311801A1///75618-EP2275411A2///75618-EP2289509A2///75618-EP2308880A1///Benzotrifluoride [UN2338]  [Flammable liquid]///4-05-00-00802 (Beilstein Handbook Reference)///A845805///I01-4403///I01-5790///I01-8187///F0001-2313///InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3299279,29099046,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.03961181640625, 89446.484375), (67.856437683105469, 14239.30859375), (76.971122741699219, 16377.4658203125), (91.055007934570312, 1812572.125), (91.482269287109375, 26627.193359375), (92.019020080566406, 15916.8330078125), (92.058357238769531, 25275.052734375), (98.348976135253906, 16793.275390625), (111.99500274658203, 17615.48046875), (118.06537628173828, 18698.015625), (119.04969024658203, 5553078.0), (120.05272674560547, 153037.96875), (123.96506500244141, 59617.21484375), (124.01530456542969, 235061.09375), (146.06045532226562, 19382.52734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00638214206883,"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","No description","C9H6O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi///msmls///wikidata///metacyc///hmdb","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,186583,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","No description","C9H6O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi///msmls///wikidata///metacyc///hmdb","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3299279,29099046,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.03961181640625, 89446.484375), (67.856437683105469, 14239.30859375), (76.971122741699219, 16377.4658203125), (91.055007934570312, 1812572.125), (91.482269287109375, 26627.193359375), (92.019020080566406, 15916.8330078125), (92.058357238769531, 25275.052734375), (98.348976135253906, 16793.275390625), (111.99500274658203, 17615.48046875), (118.06537628173828, 18698.015625), (119.04969024658203, 5553078.0), (120.05272674560547, 153037.96875), (123.96506500244141, 59617.21484375), (124.01530456542969, 235061.09375), (146.06045532226562, 19382.52734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJQJZRIBPVDBOR-VIFPVBQESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0132015507094,"NJQJZRIBPVDBOR-VIFPVBQESA-N",179566,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,179566,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3299279,29099046,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.03961181640625, 89446.484375), (67.856437683105469, 14239.30859375), (76.971122741699219, 16377.4658203125), (91.055007934570312, 1812572.125), (91.482269287109375, 26627.193359375), (92.019020080566406, 15916.8330078125), (92.058357238769531, 25275.052734375), (98.348976135253906, 16793.275390625), (111.99500274658203, 17615.48046875), (118.06537628173828, 18698.015625), (119.04969024658203, 5553078.0), (120.05272674560547, 153037.96875), (123.96506500244141, 59617.21484375), (124.01530456542969, 235061.09375), (146.06045532226562, 19382.52734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCWFGFMJOMQLJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000929775894093,"CDCWFGFMJOMQLJ-UHFFFAOYSA-N",185079,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,185079,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3","CDCWFGFMJOMQLJ-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3299279,29099046,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.03961181640625, 89446.484375), (67.856437683105469, 14239.30859375), (76.971122741699219, 16377.4658203125), (91.055007934570312, 1812572.125), (91.482269287109375, 26627.193359375), (92.019020080566406, 15916.8330078125), (92.058357238769531, 25275.052734375), (98.348976135253906, 16793.275390625), (111.99500274658203, 17615.48046875), (118.06537628173828, 18698.015625), (119.04969024658203, 5553078.0), (120.05272674560547, 153037.96875), (123.96506500244141, 59617.21484375), (124.01530456542969, 235061.09375), (146.06045532226562, 19382.52734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0133596099045,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3299279,29099046,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.03961181640625, 89446.484375), (67.856437683105469, 14239.30859375), (76.971122741699219, 16377.4658203125), (91.055007934570312, 1812572.125), (91.482269287109375, 26627.193359375), (92.019020080566406, 15916.8330078125), (92.058357238769531, 25275.052734375), (98.348976135253906, 16793.275390625), (111.99500274658203, 17615.48046875), (118.06537628173828, 18698.015625), (119.04969024658203, 5553078.0), (120.05272674560547, 153037.96875), (123.96506500244141, 59617.21484375), (124.01530456542969, 235061.09375), (146.06045532226562, 19382.52734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.017913970071,"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3299279,29099046,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.03961181640625, 89446.484375), (67.856437683105469, 14239.30859375), (76.971122741699219, 16377.4658203125), (91.055007934570312, 1812572.125), (91.482269287109375, 26627.193359375), (92.019020080566406, 15916.8330078125), (92.058357238769531, 25275.052734375), (98.348976135253906, 16793.275390625), (111.99500274658203, 17615.48046875), (118.06537628173828, 18698.015625), (119.04969024658203, 5553078.0), (120.05272674560547, 153037.96875), (123.96506500244141, 59617.21484375), (124.01530456542969, 235061.09375), (146.06045532226562, 19382.52734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLBDLDNTMMZHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0732318030837,"d":"7.32E-02"},"LLLBDLDNTMMZHL-UHFFFAOYSA-N",173388,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","No description","C9H6O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi///msmls///wikidata///metacyc///hmdb","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,173388,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","No description","C9H6O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi///msmls///wikidata///metacyc///hmdb","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3299279,29099046,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.03961181640625, 89446.484375), (67.856437683105469, 14239.30859375), (76.971122741699219, 16377.4658203125), (91.055007934570312, 1812572.125), (91.482269287109375, 26627.193359375), (92.019020080566406, 15916.8330078125), (92.058357238769531, 25275.052734375), (98.348976135253906, 16793.275390625), (111.99500274658203, 17615.48046875), (118.06537628173828, 18698.015625), (119.04969024658203, 5553078.0), (120.05272674560547, 153037.96875), (123.96506500244141, 59617.21484375), (124.01530456542969, 235061.09375), (146.06045532226562, 19382.52734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IIUXKFHSJIUAFU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00063583640974,"IIUXKFHSJIUAFU-UHFFFAOYSA-N",166344,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,166344,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2","IIUXKFHSJIUAFU-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,5.5071363,4610708.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.360332489013672, 1859.4532470703125), (59.647048950195312, 2211.30419921875), (60.045730590820312, 2066.78173828125), (64.928260803222656, 19701.5546875), (64.955772399902344, 4840.25244140625), (65.039695739746094, 16071.783203125), (82.4769287109375, 5557.85400390625), (83.013710021972656, 16335.5048828125), (86.060791015625, 5665.89501953125), (88.040145874023438, 5131.541015625), (91.055068969726562, 251125.6875), (91.482398986816406, 20833.267578125), (91.487281799316406, 2428.13037109375), (92.018806457519531, 17705.62109375), (92.058311462402344, 4263.94287109375), (93.984664916992188, 3302.77197265625), (94.521247863769531, 2885.92626953125), (97.00836181640625, 15424.4599609375), (100.07633972167969, 2460.635498046875), (100.48731994628906, 12191.7451171875), (102.98996734619141, 10920.1220703125), (104.90841674804688, 15611.62109375), (105.61577606201172, 2665.10302734375), (105.95429229736328, 4221.42041015625), (106.05045318603516, 4303.40966796875), (111.99528503417969, 15975.9814453125), (118.06585693359375, 26979.5546875), (119.04975128173828, 785319.375), (120.04505920410156, 4049.747802734375), (120.05311584472656, 24608.73828125), (122.01966857910156, 26147.94921875), (123.02306365966797, 12351.58984375), (123.9649658203125, 87923.34375), (124.01548004150391, 264304.46875), (142.02578735351562, 25196.900390625), (146.06044006347656, 13957.244140625), (146.9803466796875, 4193.95947265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCZNDDDSXXMRST-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00129179704641,"d":"1.29E-03"},"HCZNDDDSXXMRST-UHFFFAOYSA-N",185048,null,null,"No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,185048,null,null,"No description","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"Untitled","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3","HCZNDDDSXXMRST-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1005978,21856694,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.255943298339844, 9960.0751953125), (65.039604187011719, 55525.72265625), (88.040397644042969, 23169.955078125), (91.055061340332031, 1159222.75), (91.482032775878906, 17169.5234375), (92.057975769042969, 17735.41015625), (94.675575256347656, 10775.4755859375), (97.008209228515625, 23881.51171875), (102.98999786376953, 15010.3076171875), (109.19279479980469, 11080.9892578125), (118.06574249267578, 41949.6796875), (119.04971313476562, 3411659.25), (120.02335357666016, 13571.3935546875), (120.0452880859375, 16851.388671875), (120.05290222167969, 103055.984375), (122.02019500732422, 13985.25390625), (122.64111328125, 11060.7314453125), (123.96512603759766, 48641.02734375), (124.015380859375, 61780.140625), (128.95150756835938, 20501.546875), (130.00845336914062, 17809.828125), (137.32806396484375, 11868.4306640625), (146.06085205078125, 13423.142578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0173005626775,"d":"1.73E-02"},"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2",{"$nulls":3},"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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[147,3.9284021,2848186,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935543060302734, 2264.674560546875), (58.995960235595703, 1651.17724609375), (60.045497894287109, 3305.5146484375), (62.418132781982422, 1863.451904296875), (64.928237915039062, 12597.8193359375), (64.955741882324219, 2940.963623046875), (65.03961181640625, 8834.3623046875), (66.281753540039062, 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(Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(Beilstein Handbook Reference)///I01-6762///T7101828///W-100346///BRD-K08493205-001-02-3///InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H///SA9",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.2758043,7833746.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.100254058837891, 3357.320556640625), (52.757625579833984, 3491.5849609375), (55.935455322265625, 4770.83203125), (59.187507629394531, 3983.703369140625), (64.928321838378906, 7455.3701171875), (65.039710998535156, 9317.59765625), (73.490432739257812, 3426.666259765625), (78.997817993164062, 7653.078125), (83.014015197753906, 6398.3427734375), (86.060951232910156, 19459.466796875), (87.0447998046875, 4578.52978515625), (88.040191650390625, 5934.2119140625), (91.055076599121094, 367952.90625), (92.0189208984375, 6188.29833984375), (92.058219909667969, 6804.70849609375), (94.672309875488281, 4802.99072265625), (97.008346557617188, 35952.88671875), (99.423934936523438, 3647.998046875), (100.02247619628906, 5302.06591796875), (100.48746490478516, 5326.4462890625), (102.98995971679688, 6518.0234375), (104.90895843505859, 4122.591796875), (105.95462799072266, 5302.2255859375), (106.05077362060547, 5275.7958984375), (111.99546051025391, 4637.8642578125), (117.89506530761719, 4506.49853515625), (118.06562042236328, 47028.8046875), (119.04975891113281, 1201617.125), (120.02414703369141, 9151.2041015625), (120.04498291015625, 16544.49609375), (120.05320739746094, 37371.62109375), (122.01930236816406, 16149.8046875), (123.02311706542969, 5133.8994140625), (123.96476745605469, 50374.9921875), (124.01555633544922, 78743.625), (128.95132446289062, 20660.166015625), (130.00851440429688, 16094.9970703125), (142.02545166015625, 4798.453125), (145.64277648925781, 4079.019287109375), (146.06074523925781, 16872.330078125), (146.96122741699219, 4819.12744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZFSLODLOARCGLH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.04081877129e-05,"d":"5.04E-05"},"ZFSLODLOARCGLH-UHFFFAOYSA-N",153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,2.9251956,15426189,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.745307922363281, 5874.80712890625), (65.039382934570312, 51099.15625), (79.384796142578125, 7271.35986328125), (86.061058044433594, 14172.2919921875), (88.040290832519531, 9354.9482421875), (91.055076599121094, 1124150.625), (92.058448791503906, 33713.7890625), (93.984580993652344, 7203.6259765625), (97.0081787109375, 28092.482421875), (98.349067687988281, 18309.708984375), (111.67637634277344, 8077.45458984375), (117.71974945068359, 6132.24072265625), (118.06560516357422, 27866.58203125), (119.04975128173828, 3422875.5), (120.02449798583984, 11606.1796875), (120.04486846923828, 33697.15234375), (120.05317687988281, 118377.0078125), (123.02287292480469, 7607.26171875), (123.96527099609375, 46316.53515625), (124.0155029296875, 44464.359375), (128.95126342773438, 37136.46875), (129.40522766113281, 6041.38720703125), (131.12838745117188, 5788.5166015625), (142.45393371582031, 7069.29345703125), (146.0606689453125, 33528.125), (146.96257019042969, 9651.087890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBCATMYQYDCTIZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.91807439162E-3,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730","LMFA06000011","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA06000011","4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,152342,"CHEBI:17254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254","A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.","C7H8O2","HMDB00873","http://www.hmdb.ca/metabolites/HMDB00873",null,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",null,"C06730","http://www.genome.jp/dbget-bin/www_bget?C06730","LMFA06000011","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA06000011","4-METHYLCATECHOL",124.052429496,"4-Methylcatechol","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N",0,1,0,9958,"http://pubchem.ncbi.nlm.nih.gov/compound/9958","chebi///msmls///wikidata///metacyc///hmdb","4-Methylcatechol///4-methylbenzene-1,2-diol///452-86-8///3,4-Dihydroxytoluene///Homocatechol///4-METHYLPYROCATECHOL///4-Methyl-1,2-benzenediol///p-Methylcatechol///Homopyrocatechol///1,2-Dihydroxy-4-methylbenzene///p-Methylpyrocatechol///Toluene-3,4-diol///4-Methyl-1,2-dihydroxybenzene///5-methylcatechol///Pyrocatechol, 4-methyl-///1,2-Benzenediol, 4-methyl-///2-Hydroxy-4-methylphenol///4-Methylcatehol///4-Metylcatechol///1-Methyl-3,4-dihydroxybenzene///4-methyl-Pyrocatechol///CHEBI:17254///NSC 17489///CCRIS 3333///ZBCATMYQYDCTIZ-UHFFFAOYSA-N///EINECS 207-214-5///SBB061372///BRN 0636512///MCT///4-methyl catechol///4-methyl-catechol///4k7n///AC1Q7ABV///DSSTox_CID_861///ACMC-209k1x///bmse000475///Epitope ID:150928///UNII-12GLI7JGB3///AC1L1U6N///12GLI7JGB3///DSSTox_RID_75831///DSSTox_GSID_20861///SCHEMBL12388///M34200_ALDRICH///KSC490K8N///MLS001066329///4-Methylbenzene-1,2-diol #///1,2-dihydroxy-5-methylbenzene///CHEMBL158766///53480_FLUKA",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.0493247,4009441.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.734912872314453, 1587.6456298828125), (53.258411407470703, 1342.653564453125), (57.034416198730469, 1492.8448486328125), (60.045463562011719, 7907.47998046875), (60.987438201904297, 2137.504638671875), (64.925018310546875, 3030.79638671875), (64.928237915039062, 37346.60546875), (64.955696105957031, 11161.8662109375), (65.039512634277344, 43130.98046875), (71.050216674804688, 3403.005859375), (78.212257385253906, 1616.6937255859375), (78.997909545898438, 9283.8212890625), (82.476860046386719, 4311.1357421875), (83.013572692871094, 8038.796875), (83.343544006347656, 1676.78466796875), (85.029159545898438, 3193.2451171875), (86.060562133789062, 2781.85986328125), (88.039939880371094, 2882.57373046875), (91.054985046386719, 488194.0), (91.481788635253906, 14543.625), (92.018768310546875, 4208.9970703125), (92.058212280273438, 15969.560546875), (97.008285522460938, 56637.4453125), (99.003761291503906, 2202.366455078125), (100.48706817626953, 11191.083984375), (102.98976135253906, 2910.93603515625), (104.90863037109375, 15526.9072265625), (105.07077026367188, 2205.319091796875), (111.9951171875, 7773.275390625), (118.06546020507812, 27113.50390625), (119.04964447021484, 553954.125), (120.02397155761719, 3060.927734375), (120.04483032226562, 3087.075439453125), (120.05275726318359, 19893.681640625), (122.0196533203125, 29540.623046875), (123.0230712890625, 10629.97265625), (123.96487426757812, 57568.80859375), (124.01535797119141, 186961.28125), (142.02584838867188, 21459.78515625), (146.05998229980469, 8478.451171875), (146.980712890625, 2087.86376953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJQJZRIBPVDBOR-VIFPVBQESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00640941628724,"d":"6.41E-03"},"NJQJZRIBPVDBOR-VIFPVBQESA-N",179566,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,179566,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2","NJQJZRIBPVDBOR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1","NJQJZRIBPVDBOR-VIFPVBQESA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.7011978,4614809,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039402008056641, 1567.3994140625), (54.623992919921875, 1863.1932373046875), (55.93536376953125, 2061.790283203125), (56.965885162353516, 1868.103271484375), (60.045337677001953, 4203.56689453125), (60.987335205078125, 3453.651123046875), (61.015571594238281, 1960.3564453125), (64.928268432617188, 28794.4453125), (64.955604553222656, 9343.3828125), (65.039566040039062, 52300.22265625), (73.625335693359375, 1881.21435546875), (76.971389770507812, 3956.783447265625), (78.997955322265625, 11988.296875), (80.878684997558594, 1734.0758056640625), (82.476593017578125, 4319.90087890625), (83.013717651367188, 9496.7685546875), (84.045272827148438, 2158.16748046875), (86.060798645019531, 2304.623779296875), (87.064529418945312, 2109.8525390625), (88.040184020996094, 8052.013671875), (88.6021728515625, 1846.67138671875), (91.055038452148438, 707385.5625), (91.48193359375, 18401.146484375), (92.018653869628906, 13353.5244140625), (92.058326721191406, 23875.35546875), (93.984451293945312, 2113.466064453125), (97.008384704589844, 53440.98828125), (100.48724365234375, 20506.427734375), (102.98989105224609, 5287.42626953125), (104.90839385986328, 16151.2255859375), (105.07051086425781, 3259.340576171875), (105.95440673828125, 3144.120849609375), (106.05078125, 3759.555908203125), (109.38733673095703, 2068.20068359375), (111.99530792236328, 3582.91552734375), (118.04134368896484, 2230.14501953125), (118.06597900390625, 30398.689453125), (119.04972076416016, 762214.4375), (120.02400970458984, 10924.7099609375), (120.05289459228516, 24919.103515625), (122.01988983154297, 16302.046875), (123.02323150634766, 8402.8076171875), (123.96487426757812, 55651.77734375), (124.01539611816406, 159554.796875), (128.87913513183594, 2637.320556640625), (129.06971740722656, 2575.17333984375), (142.02581787109375, 13282.37109375), (146.06039428710938, 9650.3154296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SITZRXZBFQSDJO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00293401281492,"SITZRXZBFQSDJO-UHFFFAOYSA-N",113606,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,113606,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C7H8O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14381",124.052429496,"4794-04-01","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)","SITZRXZBFQSDJO-UHFFFAOYSA-N",0,1,0,78522,"http://pubchem.ncbi.nlm.nih.gov/compound/78522","metacyc","4794-04-1///1,4-DIHYDROBENZOIC ACID///Cyclohexa-2,5-dienecarboxylic acid///2,5-cyclohexadiene-1-carboxylic acid///Cyclohexa-2,5-diene-1-carboxylic acid///cyclohexa-2,5-diene-4-carboxylic acid///EINECS 225-349-8///1,4-Dihydrobenzoicacid///AC1L2VEV///AC1Q5T48///SCHEMBL1044537///CTK1D8672///SITZRXZBFQSDJO-UHFFFAOYSA-N///2,5-cyclohexadiene carboxylic acid///ZINC5188054///2,5-Cyclohexadiene-1-carboxylicacid///ANW-66189///AR-1D4127///1,4-Cyclohexadiene-3-carboxylic acid///AKOS006380873///MCULE-1209088345///AJ-53527///AK-79870///OR037089///OR191649///KB-150798///TC-154934///Y5447///CYCLOHEXA-2 5-DIENE-1-CARBOXYLIC ACID",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.7011978,4614809,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039402008056641, 1567.3994140625), (54.623992919921875, 1863.1932373046875), (55.93536376953125, 2061.790283203125), (56.965885162353516, 1868.103271484375), (60.045337677001953, 4203.56689453125), (60.987335205078125, 3453.651123046875), (61.015571594238281, 1960.3564453125), (64.928268432617188, 28794.4453125), (64.955604553222656, 9343.3828125), (65.039566040039062, 52300.22265625), (73.625335693359375, 1881.21435546875), (76.971389770507812, 3956.783447265625), (78.997955322265625, 11988.296875), (80.878684997558594, 1734.0758056640625), (82.476593017578125, 4319.90087890625), (83.013717651367188, 9496.7685546875), (84.045272827148438, 2158.16748046875), (86.060798645019531, 2304.623779296875), (87.064529418945312, 2109.8525390625), (88.040184020996094, 8052.013671875), (88.6021728515625, 1846.67138671875), (91.055038452148438, 707385.5625), (91.48193359375, 18401.146484375), (92.018653869628906, 13353.5244140625), (92.058326721191406, 23875.35546875), (93.984451293945312, 2113.466064453125), (97.008384704589844, 53440.98828125), (100.48724365234375, 20506.427734375), (102.98989105224609, 5287.42626953125), (104.90839385986328, 16151.2255859375), (105.07051086425781, 3259.340576171875), (105.95440673828125, 3144.120849609375), (106.05078125, 3759.555908203125), (109.38733673095703, 2068.20068359375), (111.99530792236328, 3582.91552734375), (118.04134368896484, 2230.14501953125), (118.06597900390625, 30398.689453125), (119.04972076416016, 762214.4375), (120.02400970458984, 10924.7099609375), (120.05289459228516, 24919.103515625), (122.01988983154297, 16302.046875), (123.02323150634766, 8402.8076171875), (123.96487426757812, 55651.77734375), (124.01539611816406, 159554.796875), (128.87913513183594, 2637.320556640625), (129.06971740722656, 2575.17333984375), (142.02581787109375, 13282.37109375), (146.06039428710938, 9650.3154296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NWVVVBRKAWDGAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.98029456254e-05,"d":"6.98E-05"},"NWVVVBRKAWDGAB-UHFFFAOYSA-N",84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,84487,"CHEBI:69441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69441","A natural product found in Cordyceps sinensis. ","C7H8O2","HMDB29696","http://www.hmdb.ca/metabolites/HMDB29696",null,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"4-Methoxyphenol","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","NWVVVBRKAWDGAB-UHFFFAOYSA-N",0,1,0,9015,"http://pubchem.ncbi.nlm.nih.gov/compound/9015","chebi///wikidata///hmdb","4-Methoxyphenol///150-76-5///Mequinol///4-Hydroxyanisole///p-Hydroxyanisole///p-Methoxyphenol///HYDROQUINONE MONOMETHYL ETHER///Leucobasal///Phenol, 4-methoxy-///Leucodine B///P-Guaiacol///MEHQ///Mechinolum///Novo-Dermoquinona///HQMME///Hydroquinone methyl ether///Phenol, p-methoxy-///1-Hydroxy-4-methoxybenzene///para-methoxyphenol///PMF (antioxidant)///USAF AN-7///Monomethyl ether hydroquinone///p-Hydroxymethoxybenzene///4-Methoxy-phenol///Mechinolo [DCIT]///NSC 4960///Mequinolum [INN-Latin]///UNII-6HT8U7K3AM///BMS 181158///BMS-181158///6HT8U7K3AM///Mono methyl ether hydroquinone///4-Hydroxyphenol, polymer-bound///CCRIS 5531///CHEBI:69441///HSDB 4258///NSC4960///NWVVVBRKAWDGAB-UHFFFAOYSA-N///EINECS 205-769-8///MFCD00002332///SBB060425///NCGC00091390-02///AI3-00841///DSSTox_CID_828///DSSTox_RID_75814///DSSTox_GSID_20828///Leucodinine B///CAS-150-76-5///Leucobasalreg///Mequinolum",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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5079.70849609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZFSLODLOARCGLH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.8086429047e-05,"d":"3.81E-05"},"ZFSLODLOARCGLH-UHFFFAOYSA-N",153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,153481,"CHEBI:38028///CHEBI:17696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38028///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17696","The keto tautomer of cyanuric acid.///The enol tautomer of isocyanuric acid.","C3H3N3O3","HMDB41861","http://www.hmdb.ca/metabolites/HMDB41861",null,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",null,"C06554","http://www.genome.jp/dbget-bin/www_bget?C06554",null,null,"CYANURIC-ACID",129.017440956,"CYANURIC ACID","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)","ZFSLODLOARCGLH-UHFFFAOYSA-N",0,1,0,7956,"http://pubchem.ncbi.nlm.nih.gov/compound/7956","chebi///wikidata///metacyc///hmdb","CYANURIC ACID///Isocyanuric acid///1,3,5-Triazine-2,4,6-triol///108-80-5///Trihydroxycyanidine///Tricyanic acid///sym-Triazinetriol///Pseudocyanuric acid///s-Triazinetriol///2,4,6-Trihydroxy-1,3,5-triazine///1,3,5-Triazine-2,4,6(1H,3H,5H)-trione///Tricarbimide///s-Triazine-2,4,6-triol///1,3,5-triazinane-2,4,6-trione///s-Cyanuric acid///Trihydroxytriazine///Kyselina kyanurova///s-2,4,6-Triazinetriol///Cyanuric acid (VAN)///Triazinetriol///Triazinetrione///s-Triazinetrione///Cyanuric acid:///s-Triazine-2,4,6(1H,3H,5H)-trione///Kyselina kyanurova [Czech]///Caswell No. 862///NSC 6284///Triazine-2,4,6-triol///s-Triazine-2,4,6-trione///sym-triazine-2,4,6-triol///Trihydroxy-1,3,5-triazine///CCRIS 5895///CHEBI:17696///HSDB 2818///ZFSLODLOARCGLH-UHFFFAOYSA-N///EINECS 203-618-0///EPA Pesticide Chemical Code 081402///CP 4789///Triazine-2,4,6(1H,3H,5H)-trione///AI3-26483///DSSTox_CID_4873///DSSTox_RID_77560///DSSTox_GSID_24873///s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)///CYANURIC ACID (13C3)///108-80-5 (Parent)///135581-61-2///CAS-108-80-5///Cyanuricacid///Isocyanursaeure",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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(74.106887817382812, 1850.273193359375), (78.998031616210938, 12977.2626953125), (79.060653686523438, 1539.2635498046875), (79.322647094726562, 2334.09814453125), (79.781150817871094, 1854.4755859375), (82.477119445800781, 8781.857421875), (83.013748168945312, 8316.9365234375), (83.032981872558594, 1810.4730224609375), (84.370841979980469, 2179.49169921875), (86.061080932617188, 3307.381103515625), (88.040313720703125, 3967.42529296875), (91.0550537109375, 526574.125), (91.482185363769531, 25627.310546875), (92.018753051757812, 7958.67041015625), (92.05841064453125, 17941.638671875), (97.008399963378906, 59373.31640625), (97.014228820800781, 3942.009765625), (99.004142761230469, 4178.09375), (100.48744964599609, 15165.2724609375), (102.99028778076172, 10068.3896484375), (104.90854644775391, 18083.361328125), (105.07066345214844, 3052.9306640625), (105.95466613769531, 3591.466552734375), (109.38736724853516, 1854.1895751953125), (111.99476623535156, 7473.091796875), (114.49773406982422, 2162.6044921875), (118.06587219238281, 23852.365234375), (119.04975891113281, 575218.25), (120.02442169189453, 3598.5791015625), (120.05303955078125, 23995.15234375), (122.019775390625, 25012.4921875), (123.02327728271484, 12763.8232421875), (123.96484375, 60128.62890625), (124.01548004150391, 273625.0), (142.0260009765625, 28588.94921875), (146.06050109863281, 9622.841796875), (146.98185729980469, 2930.743896484375), (147.03195190429688, 18849.365234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OHQNWZNVCSEVEQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.24877287703e-06,"d":"6.25E-06"},"OHQNWZNVCSEVEQ-UHFFFAOYSA-N",87142,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C6H8N2O","HMDB40141","http://www.hmdb.ca/metabolites/HMDB40141",null,"InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.063662876,"2-Methoxy-5-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",0,1,0,76153,"http://pubchem.ncbi.nlm.nih.gov/compound/76153","hmdb","2-Methoxy-5-methylpyrazine///2882-22-6///Pyrazine,2-methoxy-5-methyl-///Pyrazine, 2-methoxy-5-methyl-///6-Methoxy-3-methylpyrazine///Pyrazine, 2-methyl-5-methoxy///2-METHYL-5-METHOXYPYRAZINE///AC1L2QAA///SCHEMBL46319///UNII-LJ792258CD///AC1Q57T2///Jsp005500///CTK4G2155///OHQNWZNVCSEVEQ-UHFFFAOYSA-N///LJ792258CD///ZINC1840969///EINECS 220-738-9///AR-1H2033///AKOS006281032///AJ-31746///AK113458///HE028844///HE331994///SC-87839///KB-231196///W-107025///UNII-457UQ35J2T component OHQNWZNVCSEVEQ-UHFFFAOYSA-N///UNII-5EL6DY801U component OHQNWZNVCSEVEQ-UHFFFAOYSA-N",null,87142,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C6H8N2O","HMDB40141","http://www.hmdb.ca/metabolites/HMDB40141",null,"InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.063662876,"2-Methoxy-5-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","OHQNWZNVCSEVEQ-UHFFFAOYSA-N",0,1,0,76153,"http://pubchem.ncbi.nlm.nih.gov/compound/76153","hmdb","2-Methoxy-5-methylpyrazine///2882-22-6///Pyrazine,2-methoxy-5-methyl-///Pyrazine, 2-methoxy-5-methyl-///6-Methoxy-3-methylpyrazine///Pyrazine, 2-methyl-5-methoxy///2-METHYL-5-METHOXYPYRAZINE///AC1L2QAA///SCHEMBL46319///UNII-LJ792258CD///AC1Q57T2///Jsp005500///CTK4G2155///OHQNWZNVCSEVEQ-UHFFFAOYSA-N///LJ792258CD///ZINC1840969///EINECS 220-738-9///AR-1H2033///AKOS006281032///AJ-31746///AK113458///HE028844///HE331994///SC-87839///KB-231196///W-107025///UNII-457UQ35J2T component OHQNWZNVCSEVEQ-UHFFFAOYSA-N///UNII-5EL6DY801U component OHQNWZNVCSEVEQ-UHFFFAOYSA-N",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3987067,8422543,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.987464904785156, 8334.408203125), (64.928253173828125, 40689.80078125), (64.955841064453125, 7364.69482421875), (65.03955078125, 100035.7265625), (68.373893737792969, 4011.190185546875), (78.997947692871094, 7637.01806640625), (82.476707458496094, 6618.84423828125), (83.013534545898438, 5008.677734375), (83.791397094726562, 5013.8349609375), (84.394035339355469, 3772.03515625), (86.718948364257812, 4016.64892578125), (91.055076599121094, 1035854.25), (91.482078552246094, 21631.79296875), (92.019134521484375, 8772.853515625), (92.058631896972656, 34389.71875), (94.276069641113281, 4094.038330078125), (97.008293151855469, 61913.953125), (99.0040283203125, 5132.0361328125), (100.48753356933594, 7283.6181640625), (102.98995208740234, 7212.11474609375), (104.90847015380859, 10121.57421875), (111.30753326416016, 4029.556396484375), (111.99507904052734, 4712.4931640625), (112.84593200683594, 3979.6513671875), (117.33362579345703, 4140.68212890625), (118.06565856933594, 19322.84375), (118.45437622070312, 3707.384765625), (119.04978179931641, 1156314.875), (120.05304718017578, 45240.28515625), (122.01948547363281, 28790.54296875), (123.96488952636719, 57643.79296875), (124.01546478271484, 239923.390625), (139.17549133300781, 3956.03466796875), (142.02633666992188, 30692.51171875), (146.0604248046875, 10217.2607421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWSBQQODAGTNHR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00377524206331,"PWSBQQODAGTNHR-UHFFFAOYSA-N",186583,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,186583,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C9H6O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",{"$nulls":6},146.036779432,"Untitled","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N","InChI=1S/C9H6O2/c1-2-3-4-5-6-7-8-9(10)11/h1,5,7H,8H2,(H,10,11)","PWSBQQODAGTNHR-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,2.5763984,5116869,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003158569335938, 2376.83154296875), (54.116329193115234, 2469.729736328125), (55.935478210449219, 38734.171875), (56.965763092041016, 6447.7421875), (57.02911376953125, 2521.122314453125), (60.045326232910156, 14787.0947265625), (60.987537384033203, 3416.150146484375), (64.928215026855469, 20095.19921875), (65.039535522460938, 75101.0234375), (69.934852600097656, 4425.77685546875), (73.902450561523438, 3588.197509765625), (78.997749328613281, 19190.53515625), (83.013328552246094, 3045.71142578125), (86.060966491699219, 7046.88134765625), (86.0972900390625, 7857.21728515625), (87.945571899414062, 4010.9609375), (88.039985656738281, 16740.189453125), (88.953330993652344, 6491.15234375), (88.969131469726562, 7398.94384765625), (91.055000305175781, 777542.0625), (91.482131958007812, 13003.080078125), (92.050254821777344, 4100.7138671875), (92.05841064453125, 31551.607421875), (93.034088134765625, 5416.6669921875), (97.008338928222656, 117195.6796875), (104.908447265625, 5737.228515625), (105.95547485351562, 4966.7470703125), (106.05039215087891, 6659.5771484375), (111.04443359375, 22470.3125), (118.06573486328125, 69944.5078125), (119.0496826171875, 844307.75), (119.06837463378906, 18455.41796875), (120.02429962158203, 27277.599609375), (120.04500579833984, 257756.5), (120.05294036865234, 23558.787109375), (122.01953887939453, 6610.341796875), (123.96526336669922, 30242.89453125), (124.01552581787109, 47063.62890625), (126.00836181640625, 2974.36181640625), (128.95118713378906, 42834.87890625), (128.9720458984375, 4398.095703125), (130.00788879394531, 14287.119140625), (146.06053161621094, 24188.451171875), (146.96177673339844, 31556.951171875), (146.98214721679688, 12412.9208984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.53339790251E-3,"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,2.5763984,5116869,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003158569335938, 2376.83154296875), (54.116329193115234, 2469.729736328125), (55.935478210449219, 38734.171875), (56.965763092041016, 6447.7421875), (57.02911376953125, 2521.122314453125), (60.045326232910156, 14787.0947265625), (60.987537384033203, 3416.150146484375), (64.928215026855469, 20095.19921875), (65.039535522460938, 75101.0234375), (69.934852600097656, 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(123.96526336669922, 30242.89453125), (124.01552581787109, 47063.62890625), (126.00836181640625, 2974.36181640625), (128.95118713378906, 42834.87890625), (128.9720458984375, 4398.095703125), (130.00788879394531, 14287.119140625), (146.06053161621094, 24188.451171875), (146.96177673339844, 31556.951171875), (146.98214721679688, 12412.9208984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MYDVJLOKNIAHPH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.7034473213E-5,"d":"2.70E-05"},"MYDVJLOKNIAHPH-UHFFFAOYSA-N",78299,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,78299,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091",null,"C6H8N2O","HMDB40143","http://www.hmdb.ca/metabolites/HMDB40143",null,"InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},124.063662876,"2-Methoxy-6-methylpyrazine","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","MYDVJLOKNIAHPH-UHFFFAOYSA-N",0,1,0,520395,"http://pubchem.ncbi.nlm.nih.gov/compound/520395","hmdb","2-Methoxy-6-methylpyrazine///2882-21-5///Pyrazine, 2-methoxy-6-methyl-///2-Methyl-6-methoxypyrazine///2-Methoxy-6-methyl pyrazine///UNII-18565KT6V3///18565KT6V3///AC1LAU7Y///5-Methoxy-3-methylpyrazine///CHEMBL93500///SCHEMBL231933///Pyrazine, 2-methyl-6-methoxy///Pyrazine,2-methoxy-6-methyl-///Jsp005499///MYDVJLOKNIAHPH-UHFFFAOYSA-///MYDVJLOKNIAHPH-UHFFFAOYSA-N///EINECS 220-737-3///ZINC26673320///AKOS006229873///AJ-82620///AK112909///KB-231227///W-107026///UNII-457UQ35J2T component MYDVJLOKNIAHPH-UHFFFAOYSA-N///UNII-5EL6DY801U component MYDVJLOKNIAHPH-UHFFFAOYSA-N///InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9974405,2605167.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.0032958984375, 1664.969482421875), (55.935298919677734, 2073.73486328125), (56.965782165527344, 1681.7509765625), (59.948318481445312, 1477.7314453125), (60.045440673828125, 12517.7353515625), (60.987377166748047, 4257.26513671875), (64.928298950195312, 29938.9453125), (64.955757141113281, 10076.9814453125), (65.039581298828125, 27462.880859375), (71.505805969238281, 1698.3515625), (73.528846740722656, 1699.2939453125), (75.937698364257812, 1614.01171875), (78.998054504394531, 13944.3857421875), (82.476799011230469, 7643.94873046875), (83.01361083984375, 11272.4306640625), (84.458198547363281, 2092.813720703125), (86.060768127441406, 10110.16015625), (86.94964599609375, 1717.49755859375), (88.040122985839844, 8909.912109375), (91.055061340332031, 392995.3125), (91.482086181640625, 21686.755859375), (92.0189208984375, 10501.943359375), (92.050178527832031, 2631.09423828125), (92.058372497558594, 3998.31494140625), (93.985023498535156, 2228.47607421875), (97.008346557617188, 78598.125), (100.02228546142578, 2556.510986328125), (100.48721313476562, 12409.373046875), (102.99005126953125, 12372.9453125), (103.05502319335938, 3347.880126953125), (104.90837860107422, 16814.05859375), (105.07053375244141, 8781.1318359375), (105.95515441894531, 3524.909912109375), (106.05057525634766, 3999.077392578125), (118.06577301025391, 34926.12890625), (119.04977416992188, 416080.71875), (119.06796264648438, 8048.2353515625), (119.08596038818359, 7693.11572265625), (120.02407836914062, 12144.111328125), (120.04481506347656, 10788.30859375), (120.05324554443359, 14707.62890625), (122.01987457275391, 20893.056640625), (123.02352142333984, 8625.2177734375), (123.96498870849609, 55174.1796875), (124.01541137695312, 107151.6796875), (124.85983276367188, 1856.387451171875), (128.9512939453125, 3469.332763671875), (130.00790405273438, 3309.474365234375), (130.06562805175781, 3105.279296875), (142.02616882324219, 16358.2109375), (146.06031799316406, 17490.6796875), (146.96189880371094, 3081.854248046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BVJSUAQZOZWCKN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00238604455891,"BVJSUAQZOZWCKN-UHFFFAOYSA-N",12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12512,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C7H8O2","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"4-HYDROXY-BENZYL-ALCOHOL",124.052429496,"4-hydroxybenzyl alcohol","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","BVJSUAQZOZWCKN-UHFFFAOYSA-N",0,1,0,125,"http://pubchem.ncbi.nlm.nih.gov/compound/125","chebi///wikidata///metacyc///hmdb","4-hydroxybenzyl alcohol///4-(Hydroxymethyl)phenol///623-05-2///p-Hydroxybenzyl alcohol///p-Methylolphenol///4-Methylolphenol///4-Hydroxybenzenemethanol///p-(Hydroxymethyl)phenol///Benzenemethanol, 4-hydroxy-///Gastrodigenin///4-Hydroxybenzylalcohol///alpha-Hydroxy-p-cresol///Benzyl alcohol, p-hydroxy-///4-Hydroxymethyl-phenol///Parahydroxybenzyl Alcohol///a-hydroxy-p-cresol///p-hydroxy-Benzyl alcohol///B4-hydroxy-enzenemethanol///.alpha.-Hydroxy-p-cresol///CCRIS 5114///CHEMBL202132///CHEBI:67410///BVJSUAQZOZWCKN-UHFFFAOYSA-N///Benzyl alcohol, p-hydroxy- (8CI)///EINECS 210-768-0///Benzenemethanol, 4-hydroxy- (9CI)///MFCD00004658///SBB059322///NSC 227926///4-(hydroxymethyl)phenol (ACD/Name 4.0)///4-hydroxymethylphenol///4-hydroxymethyl phenol///4-hydroxybenzyl-alcohol///4-Hydroxy-benzylalcohol///4-Hydroxyphenyl methanol///4-Hydroxyphenyl Carbinol///4-hydroxy benzyl alcohol///4-hydroxy-benzyl alcohol///4HBA///para-hydroxybenzyl alcohol///4-hydroxyl-benzyl alcohol///(4-Hydroxyphenyl)methanol///ACMC-1BDK0///bmse000623///bmse010028///UNII-1A3AH1FP1B///AC1Q7C0X///AC1Q7C8A///1A3AH1FP1B///SCHEMBL62690///H20806_ALDRICH///KSC489M6F///ARONIS24225///W398705_ALDRICH///(4-hydroxyphenyl)methan-1-ol///HYDROXYBENZYL-4 ALCOHOL///AC1L18J9///PARAGOS 420603///RARECHEM AL BD 0098///54860_FLUKA///CTK3I9662///FEMA 3987///HMDB11724///ZINC388762///ACT01155///STR00674///ANW-34146///AR-1F7058///BBL025863///BDBM50177408///NSC227926///STL284640///ZINC00388762///AKOS000121529///AS00576///CS19212///MCULE-8377025602///NSC-227926///PS-3494///RP19568///4CN-0695///AC-10981///AJ-20768///AK-47325///AN-16391///BC227836///BR-47325///CJ-03341///KB-39158///LS-30758///OR010965///OR189822///OR304873///SC-18384///TL806254///ZB011693///AB0010766///DB-003490///KB-192719///ST2418404///TC-063801///AM20050567///FT-0618701///ST45053891///A15709///C17467///3B4-1138///I01-0336///Q-200481///InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.6921628,4042817.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045547485351562, 2857.879150390625), (64.928192138671875, 14626.3447265625), (64.955764770507812, 3882.442626953125), (65.039634704589844, 10866.0654296875), (66.315559387207031, 1560.9986572265625), (71.549385070800781, 1871.7093505859375), (72.805610656738281, 1529.2423095703125), (74.00836181640625, 3311.69580078125), (74.097305297851562, 2486.482666015625), (82.477096557617188, 3802.755615234375), (83.013687133789062, 18195.80859375), (84.045166015625, 2165.83642578125), (86.061279296875, 2671.0234375), (88.040130615234375, 4167.0244140625), (91.05499267578125, 233047.359375), (91.482162475585938, 20333.8125), (92.018836975097656, 23654.974609375), (92.058486938476562, 7465.15673828125), (92.131759643554688, 3144.4296875), (93.984764099121094, 3330.507080078125), (97.008338928222656, 27611.369140625), (98.34893798828125, 2582.7763671875), (100.48736572265625, 12592.978515625), (101.0235595703125, 2447.048095703125), (102.99012756347656, 12974.3154296875), (104.90869140625, 13635.6630859375), (105.95454406738281, 3993.0078125), (106.05049133300781, 3806.06005859375), (108.999755859375, 1707.7711181640625), (111.99532318115234, 11417.1357421875), (118.06570434570312, 24007.8515625), (119.04971313476562, 657680.5625), (120.02418518066406, 7108.00927734375), (120.05308532714844, 25983.173828125), (122.01976013183594, 23975.375), (123.01531982421875, 2168.5966796875), (123.02356719970703, 13231.41015625), (123.50279998779297, 2555.69091796875), (123.96485137939453, 72167.2421875), (124.015380859375, 205740.796875), (130.00871276855469, 2877.869384765625), (142.02568054199219, 17852.06640625), (146.06013488769531, 15329.5634765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLBDLDNTMMZHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0457874290783,"LLLBDLDNTMMZHL-UHFFFAOYSA-N",173388,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,173388,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C9H6O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},146.036779432,"Untitled","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H","LLLBDLDNTMMZHL-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,5.3103464,6784272.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039737701416016, 3081.172607421875), (56.459938049316406, 2246.914794921875), (64.928337097167969, 17246.966796875), (64.955902099609375, 4421.49853515625), (65.039718627929688, 20271.173828125), (70.623382568359375, 3320.566650390625), (71.881393432617188, 2860.597412109375), (72.004623413085938, 3648.62109375), (74.516426086425781, 3132.540771484375), (75.137153625488281, 2515.36279296875), (76.971382141113281, 4076.79736328125), (78.998031616210938, 3253.456298828125), (82.477073669433594, 13360.6533203125), (83.013702392578125, 22979.181640625), (91.055061340332031, 387434.09375), (91.48211669921875, 25110.19140625), (92.0189208984375, 23996.9921875), (92.058448791503906, 6470.39111328125), (94.521430969238281, 2943.88671875), (97.008506774902344, 20543.458984375), (98.349296569824219, 3029.109130859375), (100.48726654052734, 14510.7373046875), (102.99012756347656, 14859.408203125), (103.52643585205078, 3461.214599609375), (104.90875244140625, 14128.4521484375), (105.95493316650391, 3911.998779296875), (110.52230834960938, 2386.712646484375), (111.99488067626953, 5862.12744140625), (118.06598663330078, 22321.626953125), (119.04976654052734, 1182353.375), (120.02354431152344, 2813.20263671875), (120.05331420898438, 39450.39453125), (122.01982879638672, 33588.6953125), (123.02314758300781, 14457.830078125), (123.96486663818359, 81380.0), (124.01548767089844, 271776.75), (142.02615356445312, 29312.125), (146.06060791015625, 11966.7998046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0099327937499,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,158066,"CHEBI:28794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28794","A chromenone having the keto group located at the 2-position.","C9H6O2","HMDB01218","http://www.hmdb.ca/metabolites/HMDB01218",null,"InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",null,"C05851","http://www.genome.jp/dbget-bin/www_bget?C05851",null,null,"COUMARIN",146.036779432,"coumarin","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",0,1,0,323,"http://pubchem.ncbi.nlm.nih.gov/compound/323","chebi///wikidata///metacyc///gnps///hmdb","coumarin///2H-Chromen-2-one///91-64-5///2H-1-Benzopyran-2-one///cumarin///1,2-Benzopyrone///chromen-2-one///Coumarine///Tonka bean camphor///Coumarinic anhydride///Benzo-alpha-pyrone///o-Hydroxycinnamic lactone///2-Oxo-1,2-benzopyran///cis-o-Coumarinic acid lactone///o-Hydroxycinnamic acid lactone///Kumarin///2H-Benzo[b]pyran-2-one///Benzopyrone///2H-1-Benzopyran, 2-oxo-///Benzo-a-pyrone///5,6-Benzo-2-pyrone///Coumarinic lactone///Kumarin [Czech]///o-Hydroxyzimtsaure-lacton///Benzopyran-2-one///5,6-Benzo-alpha-pyrone///1-Benzopyran-2-one///benzopyranone///Caswell No. 259C///o-Coumaric acid lactone///2-oxo-2H-1-benzopyran///NCI C07103///2H-Benzo(b)pyran-2-one///cis-o-Coumaric acid anhydride///1, 2-Benzopyrone///C9H6O2///Benzo-.alpha.-pyrone///CHEBI:28794///2H-Benzopyran-2-one///2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone///o-Hydroxyzimtsaure-lacton [German]///NSC 8774///o-hydroxycinnamic acid delta-lactone///UNII-A4VZ22K1WT///EPA Pesticide Chemical Code 127301///BRN 0383644///CHEMBL6466///CCRIS 181///{2H-Benzo[b]pyran-2-one}///Cinnamic acid, o-hydroxy-, delta-lactone",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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3253.456298828125), (82.477073669433594, 13360.6533203125), (83.013702392578125, 22979.181640625), (91.055061340332031, 387434.09375), (91.48211669921875, 25110.19140625), (92.0189208984375, 23996.9921875), (92.058448791503906, 6470.39111328125), (94.521430969238281, 2943.88671875), (97.008506774902344, 20543.458984375), (98.349296569824219, 3029.109130859375), (100.48726654052734, 14510.7373046875), (102.99012756347656, 14859.408203125), (103.52643585205078, 3461.214599609375), (104.90875244140625, 14128.4521484375), (105.95493316650391, 3911.998779296875), (110.52230834960938, 2386.712646484375), (111.99488067626953, 5862.12744140625), (118.06598663330078, 22321.626953125), (119.04976654052734, 1182353.375), (120.02354431152344, 2813.20263671875), (120.05331420898438, 39450.39453125), (122.01982879638672, 33588.6953125), (123.02314758300781, 14457.830078125), (123.96486663818359, 81380.0), (124.01548767089844, 271776.75), (142.02615356445312, 29312.125), (146.06060791015625, 11966.7998046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CNHDIAIOKMXOLK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.51940916922E-3,"CNHDIAIOKMXOLK-UHFFFAOYSA-N",16808,{"$nulls":3},"C7H8O2","HMDB31180","http://www.hmdb.ca/metabolites/HMDB31180",null,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,16808,{"$nulls":3},"C7H8O2","HMDB31180","http://www.hmdb.ca/metabolites/HMDB31180",null,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16720",124.052429496,"Methylhydroquinone","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","CNHDIAIOKMXOLK-UHFFFAOYSA-N",0,1,0,7253,"http://pubchem.ncbi.nlm.nih.gov/compound/7253","wikidata///metacyc","Methylhydroquinone///2-Methylhydroquinone///2-methylbenzene-1,4-diol///95-71-6///2,5-Dihydroxytoluene///p-Toluhydroquinone///Toluhydroquinone///Toluquinol///p-Toluquinol///1,4-Benzenediol, 2-methyl-///Tolylhydroquinone///Hydroquinone, methyl-///p-Toluhydroquinol///2,5-Toluenediol///Methyl-p-hydroquinone///2-Methyl-1,4-benzenediol///1,4-Dihydroxy-2-methylbenzene///Hydroquinone, tolyl-///METHYL HYDROQUINONE///2-Methyl-1,4-hydroquinone///NSC 4962///THQ (VAN)///2-Methyl-benzene-1,4-diol///UNII-332W51E0OC///NSC4962///CNHDIAIOKMXOLK-UHFFFAOYSA-N///332W51E0OC///EINECS 202-443-7///SBB058737///BRN 2041489///AI3-14932///135648-79-2///methylhydroquinon///monomethylhydroquinone///2-methyl hydroquinone///2-Methyl-hydroquinone///PubChem14584///2-Methyl-p-hydroquinone///AC1L1OCP///DSSTox_CID_876///3-methyl-4-hydroxyphenol///4-hydroxy-2-methylphenol///ACMC-209s4t///AC1Q7AF1///DSSTox_RID_75840///WLN: L6V DVJ X1///DSSTox_GSID_20876///SCHEMBL36349///2,5-Dihydroxytoluene polymer///2,5-DHTOP///KSC486M9P///112968_ALDRICH///2-methyl-1,4-dihydroxybenzene///AC1Q2G70///CHEMBL450917///WLN: L6V DVJ XR X1///2-methyl-1,4-dihydroxy benzene///89600_FLUKA///CTK3I6697///ZINC388086///NSC-4962///Tox21_200506///ANW-40731///AR-1J5849///MFCD00002345///ZINC00388086///AKOS015856210///AC-4660///LS-7520///MCULE-7035325950///NE10179///PHENOXY, 4-HYDROXY-2-METHYL-///RP19569///TRA0021628///CAS-95-71-6///NCGC00248664-01///NCGC00258060-01///AJ-20421///AK-88982///AN-11743///BC201519///CJ-03106///OR025060///OR120428///OR120429///OR268677///OR381460///P353///ZB011276///KB-165318///TR-032529///FT-0613052///M0342///ST24022341///ST51037682///EC 202-443-7///4-06-00-05866 (Beilstein Handbook Reference)///I01-5957///W-109360///InChI=1/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H///140627-29-8///29763-99-3///65916-21-4///78446-96-5",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,4.8681999,4178880.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.213428497314453, 1837.7584228515625), (54.81671142578125, 1805.6197509765625), (57.647914886474609, 1604.3575439453125), (58.764194488525391, 1748.3560791015625), (60.045562744140625, 2967.57373046875), (64.928298950195312, 14945.46875), (64.955741882324219, 8713.6826171875), (65.039665222167969, 10492.9482421875), (67.560997009277344, 1772.5560302734375), (76.971466064453125, 2341.4599609375), (78.998054504394531, 3485.294189453125), (82.246345520019531, 1782.5406494140625), (82.477081298828125, 8754.333984375), (82.939018249511719, 1654.0479736328125), (83.0135498046875, 17111.6015625), (87.507400512695312, 1835.6239013671875), (88.040130615234375, 8039.412109375), (91.055061340332031, 256042.5625), (91.481925964355469, 21201.90234375), (92.018898010253906, 20244.33203125), (92.058135986328125, 8145.048828125), (93.742103576660156, 1974.8360595703125), (93.984909057617188, 4037.696533203125), (97.008346557617188, 22966.904296875), (98.349136352539062, 3123.753662109375), (100.48744201660156, 17252.515625), (102.06671142578125, 1888.756103515625), (102.99021148681641, 16643.880859375), (104.90866851806641, 14318.5126953125), (105.95458984375, 4270.42041015625), (111.9952392578125, 8887.8740234375), (118.06562805175781, 21974.654296875), (119.04978179931641, 752758.875), (120.02427673339844, 3554.0234375), (120.05280303955078, 25402.20703125), (122.01985168457031, 37821.93359375), (123.02330017089844, 10054.4873046875), (123.96495056152344, 78742.5390625), (123.97396850585938, 3094.01806640625), (124.01551055908203, 225247.703125), (126.93771362304688, 1966.2349853515625), (128.27583312988281, 1879.0794677734375), (130.00834655761719, 3059.548828125), (142.02609252929688, 17890.08203125), (146.06036376953125, 10062.7646484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UCUUMUFWVSUBOL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.83846597228e-05,"d":"8.84E-05"},"UCUUMUFWVSUBOL-UHFFFAOYSA-N",119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,119944,"CHEBI:49049///CHEBI:58775","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49049///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58775","The ureido derivative of malonic acid.///Conjugate base of 3-oxo-3-ureidopropanoic acid.","C4H6N2O4",{"$nulls":3},"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",null,"C15607","http://www.genome.jp/dbget-bin/www_bget?C15607",null,null,"CPD-7299",146.032756672,"Malonuric acid","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)","UCUUMUFWVSUBOL-UHFFFAOYSA-N",0,1,0,10290858,"http://pubchem.ncbi.nlm.nih.gov/compound/10290858","chebi///metacyc","Malonuric acid///3-oxo-3-ureidopropanoic acid///CHEBI:49049///AKOS006291968///C15607///542-07-4",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9928681,1641855.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.665435791015625, 1468.099365234375), (55.260547637939453, 1447.8853759765625), (55.935306549072266, 1619.1744384765625), (60.045406341552734, 3418.175048828125), (62.658870697021484, 1583.201416015625), (64.928070068359375, 10934.8076171875), (64.955589294433594, 7132.2919921875), (65.039497375488281, 6858.224609375), (74.487617492675781, 1688.6123046875), (78.997802734375, 7131.90478515625), (82.476943969726562, 6708.3994140625), (83.013694763183594, 16014.0791015625), (86.060775756835938, 2679.619384765625), (88.0401611328125, 4037.98583984375), (90.001548767089844, 1778.7105712890625), (91.055038452148438, 108335.234375), (91.482177734375, 23497.6171875), (92.018798828125, 16690.2734375), (92.058311462402344, 2072.98828125), (93.984512329101562, 3747.5966796875), (94.521560668945312, 2811.59912109375), (97.008346557617188, 38816.90234375), (99.055625915527344, 2062.593017578125), (100.48738098144531, 9816.375), (102.98995208740234, 19625.7265625), (104.90840148925781, 12151.9814453125), (105.95477294921875, 3745.01513671875), (106.05045318603516, 2819.482421875), (111.99535369873047, 7870.51904296875), (118.06575012207031, 24632.802734375), (119.04974365234375, 299147.1875), (120.02408599853516, 14475.1396484375), (120.05326080322266, 10487.80078125), (120.22092437744141, 1724.3321533203125), (121.22480773925781, 1693.9539794921875), (122.01981353759766, 25689.865234375), (123.02361297607422, 12962.865234375), (123.96493530273438, 70605.9765625), (124.01543426513672, 146725.0625), (128.95115661621094, 8086.6904296875), (130.00874328613281, 14311.1201171875), (142.02569580078125, 16214.4130859375), (146.06060791015625, 19536.775390625), (146.96212768554688, 4376.8916015625), (146.98098754882812, 3252.95263671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHGTJPOSUFTGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.94468334073e-05,"d":"6.94E-05"},"ASHGTJPOSUFTGB-UHFFFAOYSA-N",5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",{"$nulls":5},"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,5209,"CHEBI:52678","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52678","A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.","C7H8O2",{"$nulls":3},"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",{"$nulls":5},"CPD-15143",124.052429496,"3-METHOXYPHENOL","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","ASHGTJPOSUFTGB-UHFFFAOYSA-N",0,1,0,9007,"http://pubchem.ncbi.nlm.nih.gov/compound/9007","chebi///metacyc","3-METHOXYPHENOL///150-19-6///m-Methoxyphenol///3-Hydroxyanisole///m-Hydroxyanisole///m-Guaiacol///Phenol, 3-methoxy-///Resorcinol monomethyl ether///Resorcinol methyl ether///1-Hydroxy-3-methoxybenzene///Phenol, m-methoxy-///3-methoxy phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 218///PubChem13577///AC1Q7AKN///DSSTox_CID_2012///DSSTox_GSID_22012///SCHEMBL28256///KSC177G7R///CHEMBL57891///ACMC-209d43///328456_ALDRICH///AC1L1S44///AC1Q4E80///Jsp002861///SCHEMBL12015261///BDBM36297///CTK0H7378///ZLC0026///BB_SC-6850///ZINC389516///NSC21735///Tox21_303820///ANW-21265///AR-1F4053///BBL009702///CK1184///MFCD00002267///NSC-21735///SBB060932///STL141067///ZINC00389516///AKOS000120300///AS00218///AS04315///CS18747///MCULE-7145223398///RP19573///NCGC00357098-01///4CN-1025///AC-18515///AJ-20809///AK105946///AN-44011///CAS-150-19-6///KB-32557///L543///OR010963///OR156045///SC-06352///SC-27007///ZB011737///DB-002515///LS-104768///ST2410764///TR-006122///FT-0616005///M0122///ST51047026///X-1701///88189-EP2269977A2///88189-EP2270006A1///88189-EP2277881A1///88189-EP2298750A1///88189-EP2305648A1///I01-7331///W-108077///F0001-0533///InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,2.9598957,13404942,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.955104827880859, 4008.848388671875), (54.325466156005859, 5440.55517578125), (55.919563293457031, 4442.99951171875), (55.935417175292969, 4002.965576171875), (65.039535522460938, 44795.5546875), (78.997909545898438, 10122.927734375), (82.6162109375, 5621.67578125), (86.097190856933594, 4915.3232421875), (88.9696044921875, 6019.041015625), (90.060775756835938, 5420.39990234375), (91.055023193359375, 1058671.375), (91.482032775878906, 9173.1513671875), (92.018508911132812, 6717.60791015625), (92.058387756347656, 24845.3125), (97.008125305175781, 50377.3125), (98.348777770996094, 7678.6806640625), (102.99017333984375, 6122.1845703125), (104.90837097167969, 6422.1474609375), (105.95510101318359, 5645.8193359375), (111.99439239501953, 5901.474609375), (118.06581878662109, 11287.0556640625), (119.04970550537109, 3281024.5), (120.02443695068359, 22510.990234375), (120.04503631591797, 7547.40380859375), (120.05300140380859, 120059.546875), (120.06092834472656, 8607.265625), (122.01973724365234, 5215.92333984375), (123.96517181396484, 47192.8671875), (124.01533508300781, 75821.9453125), (128.95111083984375, 39856.41015625), (130.00845336914062, 12688.8349609375), (130.0654296875, 5511.41845703125), (133.87570190429688, 6955.2900390625), (146.060791015625, 8690.2587890625), (146.9617919921875, 7118.45654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJBGVAIXGHZIDY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.15669651375e-05,"d":"1.16E-05"},"RJBGVAIXGHZIDY-UHFFFAOYSA-N",107116,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,107116,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C7H8O2","HMDB34877","http://www.hmdb.ca/metabolites/HMDB34877",null,"InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",{"$nulls":6},124.052429496,"2-acetyl-3-methylfuran","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3","RJBGVAIXGHZIDY-UHFFFAOYSA-N",0,1,0,12281224,"http://pubchem.ncbi.nlm.nih.gov/compound/12281224","hmdb","2-acetyl-3-methylfuran///1-(3-methylfuran-2-yl)ethan-1-one///Ethanone, 1-(3-methyl-2-furanyl)-///13101-45-6///SCHEMBL5319584///CTK0F5588///RJBGVAIXGHZIDY-UHFFFAOYSA-N///ZINC13306796///AKOS018710471///MCULE-2878023192///NE33928///HE306030",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.5111208,7038868.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.842056274414062, 2642.236328125), (55.266532897949219, 2532.583984375), (57.629108428955078, 3146.0439453125), (60.045219421386719, 2977.49658203125), (64.928138732910156, 13997.26953125), (65.039520263671875, 21856.099609375), (65.326629638671875, 3019.9609375), (67.123725891113281, 2899.832763671875), (69.040069580078125, 2746.223876953125), (78.9976806640625, 3980.50390625), (79.721488952636719, 2661.79345703125), (83.013587951660156, 5871.24365234375), (84.768135070800781, 3289.12353515625), (86.09722900390625, 3974.504638671875), (87.297660827636719, 2824.56201171875), (91.054908752441406, 426679.15625), (91.482109069824219, 13914.83984375), (92.018669128417969, 13473.9814453125), (92.058189392089844, 14356.7197265625), (92.752655029296875, 3168.9912109375), (93.984512329101562, 3716.3271484375), (97.008224487304688, 51289.85546875), (98.349006652832031, 5309.53564453125), (100.48726654052734, 7315.12255859375), (104.90837860107422, 5571.16796875), (105.95471954345703, 3473.50830078125), (109.38679504394531, 5836.884765625), (118.06564331054688, 50899.8671875), (119.04955291748047, 1285770.0), (120.02391815185547, 13259.0205078125), (120.05284881591797, 51602.56640625), (122.01945495605469, 12560.0166015625), (123.0225830078125, 3230.8984375), (123.96472930908203, 68794.6953125), (124.01519775390625, 100949.8203125), (128.95156860351562, 5304.11767578125), (130.00807189941406, 13624.97265625), (142.02645874023438, 3913.99658203125), (144.37901306152344, 3271.274169921875), (146.0606689453125, 23367.34765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHGVFZTZFXWLCP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.19191334765e-05,"d":"4.19E-05"},"LHGVFZTZFXWLCP-UHFFFAOYSA-N",67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,67504,"CHEBI:28591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C7H8O2","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",124.052429496,"guaiacol","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",0,1,0,460,"http://pubchem.ncbi.nlm.nih.gov/compound/460","chebi///msmls///wikidata///metacyc///hmdb","guaiacol///2-Methoxyphenol///o-Methoxyphenol///2-Hydroxyanisole///90-05-1///Phenol, 2-methoxy-///Guaicol///Pyrocatechol monomethyl ether///Catechol monomethyl ether///Methylcatechol///Guaiastil///Guaicolina///Anastil///Guajol///Guasol///Pyroguaiac acid///o-Guaiacol///o-Hydroxyanisole///1-Hydroxy-2-methoxybenzene///O-Methyl catechol///Phenol, o-methoxy-///2-Methoxy-Phenol///Methoxyphenol///Guajakol///CREOSOTE, WOOD///Methylcatachol///Creodon///Creosote///Methyl Catechol///guiacol///Hydroxyanisole///Guajacol///o-methoxy-Phenol///2-methoxy phenol///Phenol, methoxy-///Guajakol [Czech]///Guaiacol (JAN)///Guaiacol (natural)///Creodon (TN)///NSC 3815///Pyrocatechol methyl ester///UNII-6JKA7MAH9C///6JKA7MAH9C///Guaiacol (2-Methoxyphenol)///guaiacol (liquid) extra pure///CHEMBL13766///FEMA No. 2532///CCRIS 2943///CHEBI:28591///HSDB 4241",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9953234,1438570.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935222625732422, 1673.42578125), (62.556541442871094, 1436.3106689453125), (64.928092956542969, 14543.0556640625), (64.955421447753906, 4137.3017578125), (65.039337158203125, 3020.396728515625), (66.593582153320312, 1678.8594970703125), (70.984077453613281, 2026.513671875), (78.997650146484375, 8053.083984375), (82.476638793945312, 4455.01953125), (83.013458251953125, 11994.80859375), (85.295265197753906, 1705.95068359375), (88.797111511230469, 1428.5472412109375), (90.515899658203125, 1487.4932861328125), (91.054908752441406, 85781.078125), (91.481971740722656, 13455.8798828125), (92.018791198730469, 15361.0107421875), (92.058219909667969, 3196.855712890625), (92.225425720214844, 1733.837646484375), (93.984703063964844, 2887.197509765625), (97.008163452148438, 47624.70703125), (98.268814086914062, 2006.7459716796875), (100.11229705810547, 3590.1767578125), (100.48693084716797, 9065.0625), (101.35858917236328, 1602.2703857421875), (102.98981475830078, 7508.7626953125), (103.67832946777344, 1823.2803955078125), (104.90819549560547, 8325.0458984375), (105.95448303222656, 4486.28271484375), (106.44986724853516, 2219.54833984375), (111.99469757080078, 3478.578125), (118.0655517578125, 45209.44921875), (119.04955291748047, 241628.765625), (119.0687255859375, 10200.388671875), (120.02410125732422, 17634.212890625), (120.04481506347656, 2625.3203125), (120.05278015136719, 12852.169921875), (122.01980590820312, 20457.42578125), (123.02304077148438, 7337.93505859375), (123.96472930908203, 69898.0625), (124.01526641845703, 163002.25), (128.95120239257812, 4332.91650390625), (130.00852966308594, 8813.2216796875), (130.06549072265625, 2179.452392578125), (142.025634765625, 18415.251953125), (143.83737182617188, 2034.2626953125), (146.05995178222656, 24435.474609375), (146.96170043945312, 2250.64599609375), (146.98078918457031, 4341.06494140625), (147.03164672851562, 10036.68359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHKAJLSKXBADFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00722051725294,"UHKAJLSKXBADFT-UHFFFAOYSA-N",121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,121038,"CHEBI:78877","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78877","A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.","C9H6O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",146.036779432,"1,3-Indanedione","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","UHKAJLSKXBADFT-UHFFFAOYSA-N",0,1,0,11815,"http://pubchem.ncbi.nlm.nih.gov/compound/11815","chebi///wikidata","1,3-Indanedione///1,3-INDANDIONE///606-23-5///1H-Indene-1,3(2H)-dione///1,3-Diketohydrindene///Indan-1,3-dione///indane-1,3-dione///1,3-Indanone///Diketohydrindene///1,3-Dioxoindane///1,3-Indandion///NSC 6312///CHEBI:78877///UHKAJLSKXBADFT-UHFFFAOYSA-N///1,3-Dioxoindan///EINECS 210-109-7///NSC 26329///BRN 1210061///2-hydrocyclopenta[1,2-a]benzene-1,3-dione///indene-1,3-dione///1,3-Hydrindendione///zlchem 150///Indanedione-(1,3)///INDANEDIONE-1,3///indene-1,3-(2H)dione///UNII-4DJN7YG35G///I2002_ALDRICH///4DJN7YG35G///ACMC-1BD06///SCHEMBL88188///KSC354C2N///ARONIS25127///45790_RIEDEL///AC1L1Y73///CHEMBL283521///CTK2F4126///NSC6312///ZLB0139///BB_SC-6710///ACT05789///NSC-6312///NSC26329///STR03163///2,3-Dihydro-1,3-dioxo-1H-indene///2,3-dihydro-1H-indene-1,3-dione///ANW-33540///BBL027439///MFCD00003779///NSC-26329///SBB058387",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.9953234,1438570.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935222625732422, 1673.42578125), (62.556541442871094, 1436.3106689453125), (64.928092956542969, 14543.0556640625), (64.955421447753906, 4137.3017578125), (65.039337158203125, 3020.396728515625), (66.593582153320312, 1678.8594970703125), (70.984077453613281, 2026.513671875), (78.997650146484375, 8053.083984375), (82.476638793945312, 4455.01953125), (83.013458251953125, 11994.80859375), (85.295265197753906, 1705.95068359375), (88.797111511230469, 1428.5472412109375), (90.515899658203125, 1487.4932861328125), (91.054908752441406, 85781.078125), (91.481971740722656, 13455.8798828125), (92.018791198730469, 15361.0107421875), (92.058219909667969, 3196.855712890625), (92.225425720214844, 1733.837646484375), (93.984703063964844, 2887.197509765625), (97.008163452148438, 47624.70703125), (98.268814086914062, 2006.7459716796875), (100.11229705810547, 3590.1767578125), (100.48693084716797, 9065.0625), (101.35858917236328, 1602.2703857421875), (102.98981475830078, 7508.7626953125), (103.67832946777344, 1823.2803955078125), (104.90819549560547, 8325.0458984375), (105.95448303222656, 4486.28271484375), (106.44986724853516, 2219.54833984375), (111.99469757080078, 3478.578125), (118.0655517578125, 45209.44921875), (119.04955291748047, 241628.765625), (119.0687255859375, 10200.388671875), (120.02410125732422, 17634.212890625), (120.04481506347656, 2625.3203125), (120.05278015136719, 12852.169921875), (122.01980590820312, 20457.42578125), (123.02304077148438, 7337.93505859375), (123.96472930908203, 69898.0625), (124.01526641845703, 163002.25), (128.95120239257812, 4332.91650390625), (130.00852966308594, 8813.2216796875), (130.06549072265625, 2179.452392578125), (142.025634765625, 18415.251953125), (143.83737182617188, 2034.2626953125), (146.05995178222656, 24435.474609375), (146.96170043945312, 2250.64599609375), (146.98078918457031, 4341.06494140625), (147.03164672851562, 10036.68359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XIWMTQIUUWJNRP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.39683564509e-05,"d":"3.40E-05"},"XIWMTQIUUWJNRP-UHFFFAOYSA-N",141191,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C6H8N2O","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,141191,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C6H8N2O","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",124.063662876,"2,4-DIAMINOPHENOL","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","XIWMTQIUUWJNRP-UHFFFAOYSA-N",0,1,0,7266,"http://pubchem.ncbi.nlm.nih.gov/compound/7266","wikidata","2,4-DIAMINOPHENOL///95-86-3///Diaminopropane///Phenol, 2,4-diamino-///XIWMTQIUUWJNRP-UHFFFAOYSA-N///NSC 5727///EINECS 202-459-4///Amidol///BRN 0508475///NSC5727///AC1L1ODS///3-amino-4-hydroxyaniline///UNII-H691WBT7OS///H691WBT7OS///SCHEMBL27284///CHEMBL2924225///CTK3I6746///PHENOXY, 2,4-DIAMINO-///XIWMTQIUUWJNRP-UHFFFAOYSA-///137-09-7 (di-hydrochloride)///ZINC388490///6564AC///ANW-52828///MFCD00025290///STL264251///ZINC00388490///AKOS015891107///CS16325///DS-2112///MCULE-9166257444///NCGC00249006-01///AJ-20649///AK-94430///AN-23131///CJ-03270///OR174911///OR221425///ZB011546///KB-164602///LS-104302///ST2403656///TC-141573///4CH-017723///I01-9180///InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.1496593,4825358.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935523986816406, 3409.103515625), (60.045337677001953, 3224.694580078125), (60.987499237060547, 2440.82958984375), (64.927986145019531, 5902.970703125), (65.039497375488281, 14020.93359375), (72.883430480957031, 2196.747802734375), (78.997833251953125, 11278.3193359375), (80.005569458007812, 2725.431884765625), (82.476852416992188, 5334.140625), (83.013389587402344, 5569.97412109375), (84.04443359375, 2385.219482421875), (91.054901123046875, 261204.5625), (91.481979370117188, 12035.1298828125), (92.058403015136719, 5745.66162109375), (97.008171081542969, 65555.28125), (100.48723602294922, 2680.40869140625), (101.06005096435547, 2960.5166015625), (102.98992919921875, 6274.9140625), (104.90837860107422, 4950.25439453125), (105.070556640625, 3275.305908203125), (106.05028533935547, 3234.01416015625), (111.99514007568359, 5160.42919921875), (118.06533813476562, 42107.7265625), (119.04953002929688, 792864.8125), (119.06816864013672, 16755.0546875), (120.02371215820312, 20947.47265625), (120.05261993408203, 41136.9140625), (122.01960754394531, 14553.7451171875), (123.02330017089844, 4574.3798828125), (123.96470642089844, 50999.66796875), (124.00625610351562, 4564.5234375), (124.01520538330078, 110786.3984375), (128.950927734375, 16460.0625), (130.00814819335938, 19812.24609375), (130.06524658203125, 12498.95703125), (142.02603149414062, 4660.779296875), (146.06010437011719, 66354.234375), (146.96144104003906, 13495.2255859375), (146.98138427734375, 3930.073974609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QYANNJBVADZUDN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.70404741076e-05,"d":"1.70E-05"},"QYANNJBVADZUDN-UHFFFAOYSA-N",177196,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C6H8N2O","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,177196,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","No description","C6H8N2O","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N",{"$nulls":6},124.063662876,"Untitled","InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N","InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3","QYANNJBVADZUDN-UHFFFAOYSA-N",0,0,0,14505,"http://pubchem.ncbi.nlm.nih.gov/compound/14505","chebi///wikidata///hmdb","2-Acetylfuran///1192-62-7///Acetylfuran///1-(furan-2-yl)ethanone///2-Furyl methyl ketone///2-Acetyl furan///Methyl 2-furyl ketone///1-(2-Furyl)ethanone///Ketone, 2-furyl methyl///Ethanone, 1-(2-furanyl)-///2-Furylethanone///1-(2-FURANYL)ETHANONE///2-acetylfurane///1-Furan-2-yl-ethanone///Furyl methyl ketone///Furan, 2-acetyl-///(2-furanyl)-1-ethanone///1-(Furan-2-yl)ethan-1-one///1-(2-Furanyl)-ethanone///UNII-Q5ZRP80K02///FEMA No. 3163///CCRIS 3161///CHEBI:59983///2-Furyl methyl ketone (natural)///IEMMBWWQXVXBEU-UHFFFAOYSA-N///NSC 4665///EINECS 214-757-1///MFCD00003242///NSC 49133///BRN 0107909///AI3-23586///80145-44-4///2-Acetofurone///2-acetyl-furan///a-Furyl methyl ketone///PubChem6939///1-Furan-2-ylmethanone///AC1Q1JXY///ACMC-1BPS0///1-(2-Furyl)ethanone #///Epitope ID:136039///1-(furan-2-yl)-ethanone///AC1L23YX///SCHEMBL43960///A16254_ALDRICH///KSC175C9R///W316318_ALDRICH///W316350_ALDRICH///1-(2-Furanyl)ethanone, 9CI///Q5ZRP80K02///48200_FLUKA///CTK0H5198///FEMA 3163///NSC4665///BB_SC-6820///ZINC157401///NSC-4665///NSC49133///STR05504///ANW-17304///BBL027427///NSC-49133///SBB040248///STK400329///ZINC00157401///1-(2-furanyl)ethanone (acetylfuran)///AKOS000119584///AM91073///CS18634///MCULE-6389695813///PS-4586///RP18952///TRA0078485///1-(2-Furanyl)-ethanone (2-acetylfuran)///AC-11853///AJ-15008///AK-53418///AN-20640///CJ-01650///HE017372///HE110254///I896///KB-12200///LS-87211///SC-00529///ZB006673///AB1001236///DB-003253///ST2415091///TR-003241///A0091///FT-0610977///ST50213408///1-(2-Furanyl)ethanone; 2-Furyl methyl ketone///5-17-09-00381 (Beilstein Handbook Reference)///A804234///I14-0303///Q-100089///I14-22249///F0001-0316///InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
[147,3.3080609,4585013.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039485931396484, 3151.565673828125), (55.935352325439453, 4035.104736328125), (60.045330047607422, 10100.7568359375), (60.987247467041016, 2281.5625), (64.928237915039062, 19004.69921875), (64.955757141113281, 2678.4091796875), (65.039451599121094, 58489.84375), (70.509048461914062, 2636.757568359375), (78.997879028320312, 15162.931640625), 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22447.93359375), (128.9510498046875, 3623.47119140625), (130.02949523925781, 3674.318115234375), (130.0654296875, 5623.912109375), (139.77650451660156, 2467.667724609375), (142.02592468261719, 3474.219482421875), (146.06039428710938, 74858.6328125), (146.08815002441406, 3913.730224609375), (146.96168518066406, 3853.482666015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFJLCGVTHRGAH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.78889369386e-05,"d":"7.79E-05"},"KEFJLCGVTHRGAH-UHFFFAOYSA-N",60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,60504,"CHEBI:562752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:562752","A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.","C7H8O2","HMDB35226","http://www.hmdb.ca/metabolites/HMDB35226",null,"InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",124.052429496,"2-ACETYL-5-METHYLFURAN","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N","InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3","KEFJLCGVTHRGAH-UHFFFAOYSA-N",0,1,0,14514,"http://pubchem.ncbi.nlm.nih.gov/compound/14514","chebi///hmdb","2-ACETYL-5-METHYLFURAN///1193-79-9///5-Methyl-2-acetylfuran///1-(5-methylfuran-2-yl)ethanone///1-(5-Methyl-2-furyl)ethanone///5-Methyl-2-furylmethylketone///2-Methyl-5-acetylfuran///Ethanone, 1-(5-methyl-2-furanyl)-///1-(5-Methyl-2-furanyl)ethanone///1-(5-Methyl-2-furyl)ethan-1-one///5-Acetyl-2-methylfuran///Methyl 5-methyl-2-furyl ketone///Ketone, methyl 5-methyl-2-furyl///2-Acetyl-5-methyl-furan///5-Methyl-2-acetyl furan///Furan, 2-acetyl-5-methyl-///CHEBI:562752///UNII-IY49408H2O///FEMA No. 3609///KEFJLCGVTHRGAH-UHFFFAOYSA-N///EINECS 214-779-1///NSC 80404///1-(5-methylfuran-2-yl)ethan-1-one///BRN 0110853///NSC80404///PubChem6971///2-Acetyl, 5-mefuran///ACMC-1BREJ///2-Acetyl 5-methylfuran///AC1Q1JNK///2-acetyl 5-methyl furan///Epitope ID:136040///AC1L23ZO///KSC490Q2N///SCHEMBL183532///W360902_ALDRICH///299553_ALDRICH///CHEMBL455506///CTK3J0826///FEMA 3069///BB_SC-5466///IY49408H2O///1-(5-Methyl-2-furyl)ethanone #///1-(5-Methyl-2-furanyl)-Ethanone///ALBB-002841///ZINC1596545///1-(5-methyl-furan-2-yl)-ethanone///ANW-17323///BBL027428///GEO-00034///NSC-80404///SBB046935///STK502523///ZINC01596545///AKOS000119488///LS-2540///MCULE-9973272981///TRA0050147///VZ35666///1-(5-Methyl-2-furanyl)ethanone, 9CI///AJ-27857///AK-77189///AN-20645///BC218741///CJ-05652///CJ-25611///HE020735///HE093033///L146///Methyl (5-methyl-2-furyl) ketone, 8CI///AB0004836///DB-003537///KB-173728///KB-197995///TR-003258///A0983///FT-0610962///R1060///ST24026933///ST50945663///5-17-09-00424 (Beilstein Handbook Reference)///A804269///I14-0733///Q-100091///T5400182///F0001-0319///InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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major species at pH 7.3.///The 4-dehydro derivative of (R)-pantoic acid.","C6H10O4","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1","HVMPYIKTQSOMHA-BYPYZUCNSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",146.0579088,"(R)-4-Dehydropantoate","InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)","HVMPYIKTQSOMHA-UHFFFAOYSA-N","InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1","HVMPYIKTQSOMHA-BYPYZUCNSA-N",0,1,0,5460160,"http://pubchem.ncbi.nlm.nih.gov/compound/5460160","chebi","(R)-4-Dehydropantoate///(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoic acid///C01053///AC1NUSVU///(R)-4-dehydropantoic acid///CHEBI:16654",null,45065,"CHEBI:57849///CHEBI:16654","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57849///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16654","Conjugate base of (R)-4-dehydropantoic acid; major species at pH 7.3.///The 4-dehydro derivative of (R)-pantoic acid.","C6H10O4","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1","HVMPYIKTQSOMHA-BYPYZUCNSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",146.0579088,"(R)-4-Dehydropantoate","InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)","HVMPYIKTQSOMHA-UHFFFAOYSA-N","InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1","HVMPYIKTQSOMHA-BYPYZUCNSA-N",0,1,0,5460160,"http://pubchem.ncbi.nlm.nih.gov/compound/5460160","chebi","(R)-4-Dehydropantoate///(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoic acid///C01053///AC1NUSVU///(R)-4-dehydropantoic acid///CHEBI:16654",null,12639,"D","GenotypeAN2",-31883.9244775,10440.8501474,-3.05376708097,0.0283024183109,"147.0555@3.29",0.21820011594,3.29]
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description","C8H8N2O4","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C8H8N2O4/c9-8(14)10-7(13)4-2-1-3-5(11)6(4)12/h1-3,11-12H,(H3,9,10,13,14)","NTUUFISICCOXMJ-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},196.048406736,"Untitled","InChI=1S/C8H8N2O4/c9-8(14)10-7(13)4-2-1-3-5(11)6(4)12/h1-3,11-12H,(H3,9,10,13,14)","NTUUFISICCOXMJ-UHFFFAOYSA-N","InChI=1S/C8H8N2O4/c9-8(14)10-7(13)4-2-1-3-5(11)6(4)12/h1-3,11-12H,(H3,9,10,13,14)","NTUUFISICCOXMJ-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,192975,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C8H8N2O4","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C8H8N2O4/c9-8(14)10-7(13)4-2-1-3-5(11)6(4)12/h1-3,11-12H,(H3,9,10,13,14)","NTUUFISICCOXMJ-UHFFFAOYSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},196.048406736,"Untitled","InChI=1S/C8H8N2O4/c9-8(14)10-7(13)4-2-1-3-5(11)6(4)12/h1-3,11-12H,(H3,9,10,13,14)","NTUUFISICCOXMJ-UHFFFAOYSA-N","InChI=1S/C8H8N2O4/c9-8(14)10-7(13)4-2-1-3-5(11)6(4)12/h1-3,11-12H,(H3,9,10,13,14)","NTUUFISICCOXMJ-UHFFFAOYSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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3018706.25)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RGHNJXZEOKUKBD-QTBDOELSSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.262363904321,"RGHNJXZEOKUKBD-QTBDOELSSA-N",106349,"CHEBI:16154///CHEBI:13115","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16154///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:13115","A gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group.///The L-enantiomer of gulonate.","C6H12O7","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1","RGHNJXZEOKUKBD-QTBDOELSSA-N",null,"C00800","http://www.genome.jp/dbget-bin/www_bget?C00800",null,null,"L-GULONATE",196.058302724,"L-Gulonic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1","RGHNJXZEOKUKBD-QTBDOELSSA-N",0,1,0,6857417,"http://pubchem.ncbi.nlm.nih.gov/compound/6857417","msmls///chebi///metacyc","L-Gulonic acid///L-gulonate///UNII-0IK55ZPI0I///0IK55ZPI0I///gulonate///526-97-6///Gulonic acid, L-///keto-L-gulonic acid///Xylosecarboxylic acid///L-Gulonic acid [MI]///AC1OAGL8///SCHEMBL748759///CHEBI:16154///RGHNJXZEOKUKBD-QTBDOELSSA-N///ZINC3869787///DB04304///WURCS=1.0/1,0/[a1121h]///C00800///(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid///2UF",null,106349,"CHEBI:16154///CHEBI:13115","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16154///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:13115","A gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group.///The L-enantiomer of gulonate.","C6H12O7","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1","RGHNJXZEOKUKBD-QTBDOELSSA-N",null,"C00800","http://www.genome.jp/dbget-bin/www_bget?C00800",null,null,"L-GULONATE",196.058302724,"L-Gulonic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1","RGHNJXZEOKUKBD-QTBDOELSSA-N",0,1,0,6857417,"http://pubchem.ncbi.nlm.nih.gov/compound/6857417","msmls///chebi///metacyc","L-Gulonic acid///L-gulonate///UNII-0IK55ZPI0I///0IK55ZPI0I///gulonate///526-97-6///Gulonic acid, L-///keto-L-gulonic acid///Xylosecarboxylic acid///L-Gulonic acid [MI]///AC1OAGL8///SCHEMBL748759///CHEBI:16154///RGHNJXZEOKUKBD-QTBDOELSSA-N///ZINC3869787///DB04304///WURCS=1.0/1,0/[a1121h]///C00800///(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic 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3018706.25)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SESVVWQTIKATCE-SCPMJEMWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000125120496359,"d":"1.25E-04"},"SESVVWQTIKATCE-SCPMJEMWSA-N",112690,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C11H10O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C11H10O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h3-4,9-10H,2H2,1H3,(H,12,13)/b4-3+,10-9+","SESVVWQTIKATCE-SCPMJEMWSA-N",{"$nulls":3},"LMFA01030751","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030751",null,174.06807956,"2E,8E-Undecadiene-4,6-diynoic acid","InChI=1S/C11H10O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h3-4,9-10H,2H2,1H3,(H,12,13)","SESVVWQTIKATCE-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h3-4,9-10H,2H2,1H3,(H,12,13)/b4-3+,10-9+","SESVVWQTIKATCE-SCPMJEMWSA-N",0,1,0,9543647,"http://pubchem.ncbi.nlm.nih.gov/compound/9543647","lipidmaps","2E,8E-Undecadiene-4,6-diynoic acid///LMFA01030751",null,112690,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C11H10O2","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C11H10O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h3-4,9-10H,2H2,1H3,(H,12,13)/b4-3+,10-9+","SESVVWQTIKATCE-SCPMJEMWSA-N",{"$nulls":3},"LMFA01030751","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030751",null,174.06807956,"2E,8E-Undecadiene-4,6-diynoic acid","InChI=1S/C11H10O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h3-4,9-10H,2H2,1H3,(H,12,13)","SESVVWQTIKATCE-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h3-4,9-10H,2H2,1H3,(H,12,13)/b4-3+,10-9+","SESVVWQTIKATCE-SCPMJEMWSA-N",0,1,0,9543647,"http://pubchem.ncbi.nlm.nih.gov/compound/9543647","lipidmaps","2E,8E-Undecadiene-4,6-diynoic acid///LMFA01030751",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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counterion.","C6H12O7","HMDB00625","http://www.hmdb.ca/metabolites/HMDB00625",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","RGHNJXZEOKUKBD-SQOUGZDYSA-N",null,"C13511///C08133///C00257///C12278","http://www.genome.jp/dbget-bin/www_bget?C13511///http://www.genome.jp/dbget-bin/www_bget?C08133///http://www.genome.jp/dbget-bin/www_bget?C00257///http://www.genome.jp/dbget-bin/www_bget?C12278",null,null,"GLUCONATE",196.058302724,"gluconic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","RGHNJXZEOKUKBD-SQOUGZDYSA-N",0,1,0,10690,"http://pubchem.ncbi.nlm.nih.gov/compound/10690","chebi///wikidata///metacyc///hmdb","gluconic acid///D-gluconic acid///Glosanto///dextronic acid///maltonic acid///Glycogenic acid///gluconate///526-95-4///Pentahydroxycaproic acid///D-gluconate///Gluconic acid, D-///D-Gluco-hexonic acid///Gluconic acid (VAN)///Dextronate///Glycogenate///Glyconate///Maltonate///(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///Glyconic acid///D-Gluconsaeure///D-Glukonsaeure///Pentahydroxycaproate///BRN 1726055///UNII-R4R8J0Q44B///2,3,4,5,6-Pentahydroxyhexanoic acid///HSDB 487///MANGANESE GLUCONATE///CHEBI:33198///C6H12O7///2,3,4,5,6-pentahydroxy-hexanoate///EINECS 208-401-4///Almora///NSC 77381///SBB066208///GCO///2,3,4,5,6-pentahydroxy-hexanoic acid///D-Gluconic acid solution///157663-13-3///2,3,4,5,6-Pentahydroxycaproic acid///D-?Gluconic acid///AC1L1VQN///DSSTox_CID_7169///SCHEMBL971///bmse000084///AC1Q5R2D///G1951_ALDRICH///DSSTox_RID_78332///DSSTox_GSID_27169///CHEMBL464345///G1951_SIAL",null,106362,"CHEBI:3309///CHEBI:34762///CHEBI:33198///CHEBI:31431///CHEBI:18391///CHEBI:84997","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3309///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34762///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33198///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31431///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18391///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84997","A gluconic acid having D-configuration.///A gluconate having D-configuration.///An organic sodium salt having D-gluconate as the counterion.","C6H12O7","HMDB00625","http://www.hmdb.ca/metabolites/HMDB00625",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","RGHNJXZEOKUKBD-SQOUGZDYSA-N",null,"C13511///C08133///C00257///C12278","http://www.genome.jp/dbget-bin/www_bget?C13511///http://www.genome.jp/dbget-bin/www_bget?C08133///http://www.genome.jp/dbget-bin/www_bget?C00257///http://www.genome.jp/dbget-bin/www_bget?C12278",null,null,"GLUCONATE",196.058302724,"gluconic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","RGHNJXZEOKUKBD-SQOUGZDYSA-N",0,1,0,10690,"http://pubchem.ncbi.nlm.nih.gov/compound/10690","chebi///wikidata///metacyc///hmdb","gluconic acid///D-gluconic acid///Glosanto///dextronic acid///maltonic acid///Glycogenic acid///gluconate///526-95-4///Pentahydroxycaproic acid///D-gluconate///Gluconic acid, D-///D-Gluco-hexonic acid///Gluconic acid (VAN)///Dextronate///Glycogenate///Glyconate///Maltonate///(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///Glyconic acid///D-Gluconsaeure///D-Glukonsaeure///Pentahydroxycaproate///BRN 1726055///UNII-R4R8J0Q44B///2,3,4,5,6-Pentahydroxyhexanoic acid///HSDB 487///MANGANESE GLUCONATE///CHEBI:33198///C6H12O7///2,3,4,5,6-pentahydroxy-hexanoate///EINECS 208-401-4///Almora///NSC 77381///SBB066208///GCO///2,3,4,5,6-pentahydroxy-hexanoic acid///D-Gluconic acid solution///157663-13-3///2,3,4,5,6-Pentahydroxycaproic acid///D-?Gluconic acid///AC1L1VQN///DSSTox_CID_7169///SCHEMBL971///bmse000084///AC1Q5R2D///G1951_ALDRICH///DSSTox_RID_78332///DSSTox_GSID_27169///CHEMBL464345///G1951_SIAL",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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Oxidation Base 26///benzenediol///Oxyphenate///Pyrokatechin///Pyrokatechol///Katechol///Phthalic alcohol///NCI-C55856///Katechol [Czech]///Pyrocatechinic acid///Catechol-pyrocatechol///Pyrokatechin [Czech]///Pyrokatechol [Czech]///C.I. 76500///CI Oxidation Base 26///NSC 1573///UNII-LF3AJ089DQ///CCRIS 741///CHEMBL280998///CHEBI:18135///HSDB 1436///YCIMNLLNPGFGHC-UHFFFAOYSA-N///EINECS 204-427-5///MFCD00002188///CAQ",null,188070,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","No description","C10H12O4","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C10H12O4/c1-6(11)7-2-3-9-8(13-7)4-5-10(12)14-9/h2-9,11H,1H3/t6-,7?,8?,9?/m0/s1","YMKWNRDVGOVSHY-JUGFDQIVSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",196.073558864,"Untitled","InChI=1S/C10H12O4/c1-6(11)7-2-3-9-8(13-7)4-5-10(12)14-9/h2-9,11H,1H3","YMKWNRDVGOVSHY-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-6(11)7-2-3-9-8(13-7)4-5-10(12)14-9/h2-9,11H,1H3/t6-,7?,8?,9?/m0/s1","YMKWNRDVGOVSHY-JUGFDQIVSA-N",0,0,0,289,"http://pubchem.ncbi.nlm.nih.gov/compound/289","chebi///msmls///wikidata///metacyc///hmdb","pyrocatechol///catechol///1,2-dihydroxybenzene///1,2-benzenediol///120-80-9///benzene-1,2-diol///pyrocatechin///2-hydroxyphenol///Pyrocatechine///o-Dihydroxybenzene///o-Dioxybenzene///o-Hydroquinone///o-Phenylenediol///Oxyphenic acid///o-Benzenediol///Phthalhydroquinone///o-Hydroxyphenol///Fouramine PCH///Durafur developer C///Pelagol Grey C///Fourrine 68///Catechin (phenol)///Catechol (phenol)///o-Diphenol///Benzene, o-dihydroxy-///C.I. Oxidation Base 26///benzenediol///Oxyphenate///Pyrokatechin///Pyrokatechol///Katechol///Phthalic alcohol///NCI-C55856///Katechol [Czech]///Pyrocatechinic acid///Catechol-pyrocatechol///Pyrokatechin [Czech]///Pyrokatechol [Czech]///C.I. 76500///CI Oxidation Base 26///NSC 1573///UNII-LF3AJ089DQ///CCRIS 741///CHEMBL280998///CHEBI:18135///HSDB 1436///YCIMNLLNPGFGHC-UHFFFAOYSA-N///EINECS 204-427-5///MFCD00002188///CAQ",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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(115.05470275878906, 13101.5927734375), (115.96418762207031, 11082.6328125), (118.03736877441406, 15950.2236328125), (119.03701782226562, 8842.724609375), (122.06037902832031, 843630.375), (123.04442596435547, 133194.140625), (123.06361389160156, 156876.296875), (124.04765319824219, 17741.13671875), (125.06023406982422, 48357.6640625), (126.95529174804688, 11748.0439453125), (135.03172302246094, 919693.0625), (136.03521728515625, 183494.953125), (137.04743957519531, 16662.373046875), (139.06358337402344, 10208.8544921875), (140.06967163085938, 11165.3486328125), (141.05473327636719, 250429.59375), (142.05740356445312, 33784.84375), (146.03181457519531, 16513.708984375), (150.05517578125, 5276402.5), (151.04090881347656, 193300.3125), (151.05865478515625, 1388051.625), (151.08439636230469, 10912.3203125), (152.06007385253906, 43506.5546875), (154.06575012207031, 10990.8896484375), (165.4456787109375, 7322.3525390625), (168.06890869140625, 16181.5283203125), (169.076171875, 75588.046875), (170.0599365234375, 55886.89453125), (174.98493957519531, 15515.50390625), (178.05010986328125, 3048301.25), (179.05276489257812, 895314.4375), (179.08387756347656, 8675.666015625), (180.0550537109375, 54905.22265625), (196.06105041503906, 46414.69140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KPTSUNASDHGNQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00126780105224,"KPTSUNASDHGNQY-UHFFFAOYSA-N",63261,"CHEBI:4750","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4750","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C11H12NO+","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1","KPTSUNASDHGNQY-UHFFFAOYSA-N",null,"C10665","http://www.genome.jp/dbget-bin/www_bget?C10665",null,null,"HYDROQUINONE",174.091340424,"Echinorine","InChI=1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1","KPTSUNASDHGNQY-UHFFFAOYSA-N","InChI=1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1","KPTSUNASDHGNQY-UHFFFAOYSA-N",0,1,1,442898,"http://pubchem.ncbi.nlm.nih.gov/compound/442898","chebi","Echinorine///Quinolinium, 4-methoxy-1-methyl-///AC1L9DLQ///C10665///18095-64-2///SureCN6334665///CHEBI:4750///SCHEMBL6334665///4-methoxy-1-methylquinolin-1-ium///ZINC900165///4-methoxy-1-methyl-quinolin-1-ium///QUINOLINIUM,4-METHOXY-1-METHYL-///HE319685",null,63261,"CHEBI:4750","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4750","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C11H12NO+","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1","KPTSUNASDHGNQY-UHFFFAOYSA-N",null,"C10665","http://www.genome.jp/dbget-bin/www_bget?C10665",null,null,"HYDROQUINONE",174.091340424,"Echinorine","InChI=1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1","KPTSUNASDHGNQY-UHFFFAOYSA-N","InChI=1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1","KPTSUNASDHGNQY-UHFFFAOYSA-N",0,1,1,442898,"http://pubchem.ncbi.nlm.nih.gov/compound/442898","chebi","Echinorine///Quinolinium, 4-methoxy-1-methyl-///AC1L9DLQ///C10665///18095-64-2///SureCN6334665///CHEBI:4750///SCHEMBL6334665///4-methoxy-1-methylquinolin-1-ium///ZINC900165///4-methoxy-1-methyl-quinolin-1-ium///QUINOLINIUM,4-METHOXY-1-METHYL-///HE319685",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.024185180664062, 11023.943359375), (52.032012939453125, 7234.60791015625), (53.00335693359375, 10045.6787109375), (53.039791107177734, 13310.373046875), (53.225379943847656, 6203.6572265625), (53.940147399902344, 10585.1865234375), (54.034976959228516, 29493.2265625), (55.018985748291016, 5888.01318359375), (56.254535675048828, 5416.71142578125), (59.093429565429688, 4827.52783203125), (65.039527893066406, 111553.484375), (65.042755126953125, 6779.5849609375), (66.042945861816406, 9457.3251953125), (67.042823791503906, 12097.69921875), (67.055206298828125, 27803.279296875), (72.938186645507812, 10353.75), (79.01904296875, 25353.2890625), (79.042823791503906, 9623.3974609375), (79.055091857910156, 9965.45703125), (80.013992309570312, 8675.759765625), (80.050262451171875, 112524.25), (81.034400939941406, 24898.44921875), (81.053909301757812, 13380.1484375), (81.058303833007812, 29897.990234375), (82.042068481445312, 94500.6015625), (82.065811157226562, 6948.4453125), (90.034736633300781, 30525.830078125), (90.948684692382812, 6918.2451171875), (91.031455993652344, 5971.1396484375), (91.042526245117188, 27306.685546875), (91.054893493652344, 6064.8310546875), (92.026603698730469, 9503.146484375), (92.050331115722656, 46336.50390625), (93.034164428710938, 12311.5693359375), (93.058082580566406, 37353.57421875), (94.065872192382812, 25951.806640625), (95.013481140136719, 135680.953125), (95.037445068359375, 10417.607421875), (95.049797058105469, 371429.78125), (96.016624450683594, 8928.6416015625), (96.045623779296875, 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6178.16748046875), (126.95630645751953, 6712.60107421875), (134.06109619140625, 6039.56298828125), (135.03176879882812, 335850.34375), (136.03974914550781, 631446.625), (137.04753112792969, 1420512.75), (138.03471374511719, 8732.0751953125), (138.05097961425781, 320263.875), (140.03482055664062, 9667.6787109375), (140.07096862792969, 27483.98046875), (141.05503845214844, 90288.1328125), (142.05845642089844, 22873.32421875), (150.02066040039062, 43740.03515625), (150.05522155761719, 1819403.75), (151.02645874023438, 79950.3046875), (151.039306640625, 70810.7265625), (151.05877685546875, 463355.34375), (152.03437805175781, 25547.81640625), (152.0595703125, 12897.4189453125), (152.07099914550781, 199026.65625), (153.04248046875, 100128.359375), (153.05470275878906, 757157.1875), (153.07301330566406, 57939.796875), (154.0465087890625, 9753.1044921875), (154.05807495117188, 190394.015625), (163.02659606933594, 35573.64453125), (164.03443908691406, 166631.765625), (164.04745483398438, 9189.0498046875), (165.0421142578125, 111084.2265625), (166.01373291015625, 163269.703125), (166.04606628417969, 27666.533203125), (167.01737976074219, 26560.89453125), (167.05433654785156, 8165.36328125), (168.05459594726562, 8669.2216796875), (168.06698608398438, 9613.349609375), (174.98480224609375, 6468.0), (178.05015563964844, 1018093.75), (179.05368041992188, 317304.65625), (179.07005310058594, 14592.9111328125), (180.02912902832031, 115962.0546875), (181.03700256347656, 269279.0625), (182.04055786132812, 66296.59375), (196.06086730957031, 2030687.875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GBFLZEXEOZUWRN-VKHMYHEASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0444279839678,"GBFLZEXEOZUWRN-VKHMYHEASA-N",33578,"CHEBI:16163","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16163","An L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group.","C5H9NO4S","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","GBFLZEXEOZUWRN-VKHMYHEASA-N",null,"C03727","http://www.genome.jp/dbget-bin/www_bget?C03727",null,null,"CPD-44",179.025228768,"S-Carboxymethyl-L-cysteine","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","GBFLZEXEOZUWRN-VKHMYHEASA-N",0,1,0,193653,"http://pubchem.ncbi.nlm.nih.gov/compound/193653","chebi///msmls///wikidata///metacyc","S-Carboxymethyl-L-cysteine///638-23-3///Carbocisteine///carbocysteine///carbocistein///S-(CARBOXYMETHYL)-L-CYSTEINE///Mucodyne///Transbronchin///Lisomucil///Muciclar///Rhinathiol///Bronchokod///Carbocisteina///Carbocisteinum///Mucolase///Mucolex///Siroxyl///(R)-S-(Carboxymethyl)cysteine///Lisil///S-(Carboxymethyl)-(R)-cysteine///L-3-((Carboxymethyl)thio)alanine///s-carboxymethyl-cysteine///(L)-2-Amino-3-(carboxymethylthio)propionic acid///(R)-2-Amino-3-((carboxymethyl)thio)propanoic acid///Loviscol///Mucocis///Reomucil///Rinatiol///Thiodril///UNII-740J2QX53R///CHEMBL396416///Mukinyl///3-(Carboxymethylthio)-L-alanine///CHEBI:16163///GBFLZEXEOZUWRN-VKHMYHEASA-N///Alanine, 3-((carboxymethyl)thio)-, L-///ST075001///Mucofan///186537-58-6///Mucojet sirup///Mucolex sirup///AHR 3053///LJ 206///SCMC///L-Carboxymethylcysteine///1-Carboxymethylcysteine///S-Carboxylmethyl-L-cysteine///Carbocisteinum [INN-Latin]///Carbocisteina [INN-Spanish]///(2R)-2-amino-3-(carboxymethylthio)propanoic acid///Pulmoclase///S-(Carboxymethyl)-(RS)-cysteine///Actithiol///Carbocit///Chilvax///Mucopront///Mucotab///Mucotron///Pectox///3-((Carboxymethyl)thio)-L-alanine///L-Carbocisteine///EINECS 211-327-5///NSC 14156///L.J.206///BRN 1725012///Mucodyne (TN)///L.J. 206///PSCMC///Carboxymethylenecysteine///AC1L4WQH///H-L-Cys(AcOH)-OH///Carboxymethylated Cysteine///L-(Carboxymethyl)cysteine///L-Carbocisteine (JP16)///SCHEMBL20854///Poly(S-carboxymethylcysteine)///KSC495A3H///C7757_SIGMA///Jsp004777///21905_FLUKA///CTK3J5033///(Carboxymethyl)cysteine-, (L)-///Poly(S-carboxymethyl-L-cysteine)///3-(Carboxymethylthio)alanine, L-///740J2QX53R///DF 1794Y///ZINC1529732///ANW-34746///BDBM50213735///LJ-206///MFCD00002614///SBB015059///AKOS015922826///5-Amino-3-thiadihexanoic acid, (L)-///DB04339///RL04429///AC-11146///AJ-26629///AK-81240///AM021888///DR000223///AB1007076///DB-054558///KB-164674///KB-259708///ST2414447///TC-066540///FT-0082568///FT-0602920///FT-0656229///FT-0658269///L-Cysteine, S-(carboxymethyl)-, homopolymer///C03727///D00175///(2R)-2-amino-3-(carboxymethylthio)propionic acid///2-Amino-3-(carboxymethylthio)propionic acid, (L)-///I14-2712///I14-5234///Q-200796///(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid///(2R)-2-Amino-3-[(carboxymethyl)thio]propionic acid///(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid///UNII-4252LRM78Q component GBFLZEXEOZUWRN-VKHMYHEASA-N///(2R)-2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid///(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acidS-(carboxymethyl)-L-cysteine///29433-95-2",null,33578,"CHEBI:16163","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16163","An L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group.","C5H9NO4S","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","GBFLZEXEOZUWRN-VKHMYHEASA-N",null,"C03727","http://www.genome.jp/dbget-bin/www_bget?C03727",null,null,"CPD-44",179.025228768,"S-Carboxymethyl-L-cysteine","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","GBFLZEXEOZUWRN-VKHMYHEASA-N",0,1,0,193653,"http://pubchem.ncbi.nlm.nih.gov/compound/193653","chebi///msmls///wikidata///metacyc","S-Carboxymethyl-L-cysteine///638-23-3///Carbocisteine///carbocysteine///carbocistein///S-(CARBOXYMETHYL)-L-CYSTEINE///Mucodyne///Transbronchin///Lisomucil///Muciclar///Rhinathiol///Bronchokod///Carbocisteina///Carbocisteinum///Mucolase///Mucolex///Siroxyl///(R)-S-(Carboxymethyl)cysteine///Lisil///S-(Carboxymethyl)-(R)-cysteine///L-3-((Carboxymethyl)thio)alanine///s-carboxymethyl-cysteine///(L)-2-Amino-3-(carboxymethylthio)propionic acid///(R)-2-Amino-3-((carboxymethyl)thio)propanoic acid///Loviscol///Mucocis///Reomucil///Rinatiol///Thiodril///UNII-740J2QX53R///CHEMBL396416///Mukinyl///3-(Carboxymethylthio)-L-alanine///CHEBI:16163///GBFLZEXEOZUWRN-VKHMYHEASA-N///Alanine, 3-((carboxymethyl)thio)-, L-///ST075001///Mucofan///186537-58-6///Mucojet sirup///Mucolex sirup///AHR 3053///LJ 206///SCMC///L-Carboxymethylcysteine///1-Carboxymethylcysteine///S-Carboxylmethyl-L-cysteine///Carbocisteinum [INN-Latin]///Carbocisteina [INN-Spanish]///(2R)-2-amino-3-(carboxymethylthio)propanoic acid///Pulmoclase///S-(Carboxymethyl)-(RS)-cysteine///Actithiol///Carbocit///Chilvax///Mucopront///Mucotab///Mucotron///Pectox///3-((Carboxymethyl)thio)-L-alanine///L-Carbocisteine///EINECS 211-327-5///NSC 14156///L.J.206///BRN 1725012///Mucodyne (TN)///L.J. 206///PSCMC///Carboxymethylenecysteine///AC1L4WQH///H-L-Cys(AcOH)-OH///Carboxymethylated Cysteine///L-(Carboxymethyl)cysteine///L-Carbocisteine (JP16)///SCHEMBL20854///Poly(S-carboxymethylcysteine)///KSC495A3H///C7757_SIGMA///Jsp004777///21905_FLUKA///CTK3J5033///(Carboxymethyl)cysteine-, (L)-///Poly(S-carboxymethyl-L-cysteine)///3-(Carboxymethylthio)alanine, L-///740J2QX53R///DF 1794Y///ZINC1529732///ANW-34746///BDBM50213735///LJ-206///MFCD00002614///SBB015059///AKOS015922826///5-Amino-3-thiadihexanoic acid, (L)-///DB04339///RL04429///AC-11146///AJ-26629///AK-81240///AM021888///DR000223///AB1007076///DB-054558///KB-164674///KB-259708///ST2414447///TC-066540///FT-0082568///FT-0602920///FT-0656229///FT-0658269///L-Cysteine, S-(carboxymethyl)-, homopolymer///C03727///D00175///(2R)-2-amino-3-(carboxymethylthio)propionic acid///2-Amino-3-(carboxymethylthio)propionic acid, (L)-///I14-2712///I14-5234///Q-200796///(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid///(2R)-2-Amino-3-[(carboxymethyl)thio]propionic acid///(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid///UNII-4252LRM78Q component GBFLZEXEOZUWRN-VKHMYHEASA-N///(2R)-2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid///(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acidS-(carboxymethyl)-L-cysteine///29433-95-2",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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116541.96875), (169.05839538574219, 11435.34375), (172.26887512207031, 9276.37109375), (178.04988098144531, 325670.03125), (179.05308532714844, 104856.28125), (180.02958679199219, 219667.65625), (180.05400085449219, 10520.55859375), (181.037109375, 542560.0625), (182.04032897949219, 168871.34375), (196.06071472167969, 4325141.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCUXKVFCFSVKHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.427213198774,"HCUXKVFCFSVKHK-UHFFFAOYSA-N",40193,{"$nulls":3},"C7H8N4O3","HMDB59704","http://www.hmdb.ca/metabolites/HMDB59704",null,"InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)","HCUXKVFCFSVKHK-UHFFFAOYSA-N",{"$nulls":6},196.059640116,"3,9-dimethyluric acid","InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)","HCUXKVFCFSVKHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)","HCUXKVFCFSVKHK-UHFFFAOYSA-N",0,1,0,108713,"http://pubchem.ncbi.nlm.nih.gov/compound/108713","hmdb","3,9-dimethyluric acid///55441-63-9///7,9-Dihydro-3,9-dimethyl-1H-purine-2,6,8(3H)-trione///3,9-dimethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione///EINECS 259-640-6///AC1L34M7///AC1Q6F09///SCHEMBL10957749///CTK1H3268///ZINC6072310///AR-1F0328///AKOS006271487///3,9-dimethyl-7H-purine-2,6,8-trione///HE042286///HE193673///3,9-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione///7,9-dihydro-3,9-dimethyl-1H-purine-2,6,8 -trione///3,9-DIMETHYL-1,7-DIHYDROPURINE-2,6,8-TRIONE///3,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione",null,40193,{"$nulls":3},"C7H8N4O3","HMDB59704","http://www.hmdb.ca/metabolites/HMDB59704",null,"InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)","HCUXKVFCFSVKHK-UHFFFAOYSA-N",{"$nulls":6},196.059640116,"3,9-dimethyluric acid","InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)","HCUXKVFCFSVKHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)","HCUXKVFCFSVKHK-UHFFFAOYSA-N",0,1,0,108713,"http://pubchem.ncbi.nlm.nih.gov/compound/108713","hmdb","3,9-dimethyluric acid///55441-63-9///7,9-Dihydro-3,9-dimethyl-1H-purine-2,6,8(3H)-trione///3,9-dimethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione///EINECS 259-640-6///AC1L34M7///AC1Q6F09///SCHEMBL10957749///CTK1H3268///ZINC6072310///AR-1F0328///AKOS006271487///3,9-dimethyl-7H-purine-2,6,8-trione///HE042286///HE193673///3,9-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione///7,9-dihydro-3,9-dimethyl-1H-purine-2,6,8 -trione///3,9-DIMETHYL-1,7-DIHYDROPURINE-2,6,8-TRIONE///3,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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116541.96875), (169.05839538574219, 11435.34375), (172.26887512207031, 9276.37109375), (178.04988098144531, 325670.03125), (179.05308532714844, 104856.28125), (180.02958679199219, 219667.65625), (180.05400085449219, 10520.55859375), (181.037109375, 542560.0625), (182.04032897949219, 168871.34375), (196.06071472167969, 4325141.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZUEGEPDZNAILQJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0153418952022,"ZUEGEPDZNAILQJ-UHFFFAOYSA-N",170336,null,null,"No description","C11H10O2",{"$nulls":3},"InChI=1S/C11H10O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h5-7,12-13H,1H2,2H3","ZUEGEPDZNAILQJ-UHFFFAOYSA-N",{"$nulls":6},174.06807956,"Untitled","InChI=1S/C11H10O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h5-7,12-13H,1H2,2H3","ZUEGEPDZNAILQJ-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h5-7,12-13H,1H2,2H3","ZUEGEPDZNAILQJ-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,170336,null,null,"No description","C11H10O2",{"$nulls":3},"InChI=1S/C11H10O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h5-7,12-13H,1H2,2H3","ZUEGEPDZNAILQJ-UHFFFAOYSA-N",{"$nulls":6},174.06807956,"Untitled","InChI=1S/C11H10O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h5-7,12-13H,1H2,2H3","ZUEGEPDZNAILQJ-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h5-7,12-13H,1H2,2H3","ZUEGEPDZNAILQJ-UHFFFAOYSA-N",0,0,0,12519,"http://pubchem.ncbi.nlm.nih.gov/compound/12519","wikidata","PHENYLPHOSPHINE///Phosphine, phenyl-///638-21-1///Phenyl phosphine///phenylphosphane///Fenylfosfin///Fenylfosfin [Czech]///HSDB 7199///RPGWZZNNEUHDAQ-UHFFFAOYSA-N///EINECS 211-325-4///NSC 511703///BRN 0741946///1-phenylphosphane///monophenylphosphine///Phenylphosphine #///Phosphine, phenyl-,///PHENYL-PHOSPHANE///PubChem14426///WLN: PHHR///AC1L1ZRL///ACMC-1B2FU///SCHEMBL49436///674389_ALDRICH///SCHEMBL2263783///UNII-856X9KP929///CTK2F5133///ZINC1603496///NSC511703///RW2183///AKOS015890747///856X9KP929///GC10046///NSC-511703///QC-2647///RL04428///AJ-28063///AK-85995///AN-47027///CJ-25818///KB-59590///OR000326///OR313578///AB0007130///DB-009796///LS-106059///FT-0660565///4-16-00-00948 (Beilstein Handbook Reference)///I01-7910",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
[197,2.7761074,59186704,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.024105072021484, 7711.048828125), (51.047863006591797, 6097.16650390625), (51.299041748046875, 6089.76318359375), (51.398197174072266, 17617.337890625), (51.553478240966797, 7296.994140625), (54.244144439697266, 8799.236328125), (55.054668426513672, 6481.833984375), (55.514488220214844, 6267.44140625), (56.707901000976562, 6453.720703125), (62.999641418457031, 7841.6826171875), (65.03936767578125, 13847.2509765625), (72.753311157226562, 8409.650390625), (73.029266357421875, 96262.6171875), (78.346145629882812, 7054.19140625), (90.034690856933594, 9094.21484375), (94.065689086914062, 9496.884765625), (95.049674987792969, 210089.890625), (95.061149597167969, 11621.8310546875), (95.288482666015625, 6896.0927734375), (96.05303955078125, 18330.685546875), (107.03694915771484, 31117.349609375), (108.05738067626953, 34634.25390625), (110.03694915771484, 16931.40234375), (110.06031799316406, 34845.43359375), (110.07180023193359, 31008.72265625), (111.06398010253906, 12578.109375), (115.96457672119141, 12237.7900390625), (118.05922698974609, 9397.703125), (120.04435729980469, 10636.7041015625), (122.06035614013672, 383901.125), (123.04399108886719, 59451.50390625), (123.06362152099609, 54248.88671875), (125.06017303466797, 154881.390625), (126.95561981201172, 15031.294921875), (135.03164672851562, 286319.28125), (136.03623962402344, 51891.8203125), (137.04718017578125, 114098.1796875), (137.05821228027344, 14671.7109375), (137.29972839355469, 21134.365234375), (138.051025390625, 10343.25), (139.06309509277344, 15914.64453125), (140.07095336914062, 61455.171875), (141.05453491210938, 60318.328125), (144.96572875976562, 13879.837890625), (146.03176879882812, 12698.02734375), (150.05514526367188, 5382528.5), (151.04043579101562, 285059.25), (151.05862426757812, 1256062.5), (152.060791015625, 53280.02734375), (152.07157897949219, 16174.599609375), (152.08236694335938, 16183.08203125), (153.05485534667969, 157600.5625), (154.05844116210938, 39884.46875), (161.65766906738281, 13562.22265625), (163.79408264160156, 8949.3056640625), (164.03399658203125, 17505.099609375), (164.26054382324219, 9650.6337890625), (164.67976379394531, 18842.509765625), (165.03977966308594, 10705.4677734375), (167.052978515625, 8185.7353515625), (168.05476379394531, 19223.369140625), (178.05009460449219, 7529739.0), (179.05352783203125, 2567299.0), (180.0557861328125, 105120.1953125), (181.03741455078125, 37920.22265625), (196.06143188476562, 547097.875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GBFLZEXEOZUWRN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00998947192349,"GBFLZEXEOZUWRN-UHFFFAOYSA-N",33549,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C5H9NO4S","HMDB29415","http://www.hmdb.ca/metabolites/HMDB29415",null,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",179.025228768,"carbocysteine","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N",0,1,0,1080,"http://pubchem.ncbi.nlm.nih.gov/compound/1080","hmdb","carbocysteine///S-Carboxymethylcysteine///S-(Carboxymethyl)cysteine///3-(Carboxymethylthio)alanine///Cysteine, S-(carboxymethyl)-///Broncodeterge///Carbocystein///L-Cysteine, S-(carboxymethyl)-///2387-59-9///Thiodril///25390-17-4///Cysteine,S-(carboxymethyl)-///Loviscol///Mucocis///Reomucil///Rinatiol///5-Amino-3-thiadihexanoic acid///2-amino-3-(carboxymethylsulfanyl)propanoic acid///AHR-3053///NSC 68427///Carbocysteine (USAN)///Carbocysteine [USAN]///NCGC00159426-02///DSSTox_CID_2738///C5H9NO4S///DSSTox_RID_76709///DSSTox_GSID_22738///Mucofan///Mucojet sirup///Mucolex sirup///3-((Carboxymethyl)thio)alanine///3-[(Carboxymethyl)thio]alanine///Mucodine///Mukodin///AHR 3053///LJ 206///SCMC///L-Carboxymethylcysteine///1-Carboxymethylcysteine///CAS-2387-59-9///1-carboxy-2-carboxymethylmercaptoethyl amine///S-Carboxylmethyl-L-cysteine///Carbocisteinum [INN-Latin]///Carbocisteina [INN-Spanish]///Carbocysteine, L-Isomer///Carbocysteinum///S-(Carboxymethyl)-(RS)-cysteine///3-[(Carboxymethyl)thio]-L-alanine///EINECS 211-327-5///NSC 14156///L.J.206///BRN 1725012///Carbocysteine, DL///L.J. 206///S- -DL-cysteine///Mucofan (TN)///Carbocisteine (INN)///ACMC-209nik///AC1L1AOK///SCHEMBL69149///S-(Carboxymethyl)-DL-cysteine///CHEMBL1447969///DL-3-(Carboxymethylthio)alanine///CTK4F5645///DL-cysteine, S-(carboxymethyl)-///GBFLZEXEOZUWRN-UHFFFAOYSA-N///NSC14156///NSC68427///EINECS 246-934-4///Tox21_111658///(RS)-Cysteine, S-(carboxymethyl)-///NSC-14156///NSC-68427///.beta.-(Carboxymethylmercapto)alanine///AKOS009157540///Tox21_111658_1///MCULE-1997609241///NCGC00159426-03///NCGC00263559-01///AM004208///AN-47028///AN-50804///LS-15931///LS-15932///SC-19245///2-amino-3-(carboxymethylthio)propanoic acid///AB0213245///ALANINE, 3-((CARBOXYMETHYL)THIO)-///2-Amino-3-(carboxymethylthio)propionic acid///LT00244766///D06393///A816956///I04-0042///2-Amino-3-[(2-hydroxy-2-oxoethyl)thio]propanoic acid///2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid",null,33549,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C5H9NO4S","HMDB29415","http://www.hmdb.ca/metabolites/HMDB29415",null,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",179.025228768,"carbocysteine","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N",0,1,0,1080,"http://pubchem.ncbi.nlm.nih.gov/compound/1080","hmdb","carbocysteine///S-Carboxymethylcysteine///S-(Carboxymethyl)cysteine///3-(Carboxymethylthio)alanine///Cysteine, S-(carboxymethyl)-///Broncodeterge///Carbocystein///L-Cysteine, S-(carboxymethyl)-///2387-59-9///Thiodril///25390-17-4///Cysteine,S-(carboxymethyl)-///Loviscol///Mucocis///Reomucil///Rinatiol///5-Amino-3-thiadihexanoic acid///2-amino-3-(carboxymethylsulfanyl)propanoic acid///AHR-3053///NSC 68427///Carbocysteine (USAN)///Carbocysteine [USAN]///NCGC00159426-02///DSSTox_CID_2738///C5H9NO4S///DSSTox_RID_76709///DSSTox_GSID_22738///Mucofan///Mucojet sirup///Mucolex sirup///3-((Carboxymethyl)thio)alanine///3-[(Carboxymethyl)thio]alanine///Mucodine///Mukodin///AHR 3053///LJ 206///SCMC///L-Carboxymethylcysteine///1-Carboxymethylcysteine///CAS-2387-59-9///1-carboxy-2-carboxymethylmercaptoethyl amine///S-Carboxylmethyl-L-cysteine///Carbocisteinum [INN-Latin]///Carbocisteina [INN-Spanish]///Carbocysteine, L-Isomer///Carbocysteinum///S-(Carboxymethyl)-(RS)-cysteine///3-[(Carboxymethyl)thio]-L-alanine///EINECS 211-327-5///NSC 14156///L.J.206///BRN 1725012///Carbocysteine, DL///L.J. 206///S- -DL-cysteine///Mucofan (TN)///Carbocisteine (INN)///ACMC-209nik///AC1L1AOK///SCHEMBL69149///S-(Carboxymethyl)-DL-cysteine///CHEMBL1447969///DL-3-(Carboxymethylthio)alanine///CTK4F5645///DL-cysteine, S-(carboxymethyl)-///GBFLZEXEOZUWRN-UHFFFAOYSA-N///NSC14156///NSC68427///EINECS 246-934-4///Tox21_111658///(RS)-Cysteine, S-(carboxymethyl)-///NSC-14156///NSC-68427///.beta.-(Carboxymethylmercapto)alanine///AKOS009157540///Tox21_111658_1///MCULE-1997609241///NCGC00159426-03///NCGC00263559-01///AM004208///AN-47028///AN-50804///LS-15931///LS-15932///SC-19245///2-amino-3-(carboxymethylthio)propanoic acid///AB0213245///ALANINE, 3-((CARBOXYMETHYL)THIO)-///2-Amino-3-(carboxymethylthio)propionic acid///LT00244766///D06393///A816956///I04-0042///2-Amino-3-[(2-hydroxy-2-oxoethyl)thio]propanoic acid///2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
[197,2.7761074,59186704,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.024105072021484, 7711.048828125), (51.047863006591797, 6097.16650390625), (51.299041748046875, 6089.76318359375), (51.398197174072266, 17617.337890625), (51.553478240966797, 7296.994140625), (54.244144439697266, 8799.236328125), (55.054668426513672, 6481.833984375), (55.514488220214844, 6267.44140625), (56.707901000976562, 6453.720703125), (62.999641418457031, 7841.6826171875), (65.03936767578125, 13847.2509765625), (72.753311157226562, 8409.650390625), (73.029266357421875, 96262.6171875), (78.346145629882812, 7054.19140625), (90.034690856933594, 9094.21484375), (94.065689086914062, 9496.884765625), (95.049674987792969, 210089.890625), (95.061149597167969, 11621.8310546875), (95.288482666015625, 6896.0927734375), (96.05303955078125, 18330.685546875), (107.03694915771484, 31117.349609375), (108.05738067626953, 34634.25390625), (110.03694915771484, 16931.40234375), (110.06031799316406, 34845.43359375), (110.07180023193359, 31008.72265625), (111.06398010253906, 12578.109375), (115.96457672119141, 12237.7900390625), (118.05922698974609, 9397.703125), (120.04435729980469, 10636.7041015625), (122.06035614013672, 383901.125), (123.04399108886719, 59451.50390625), (123.06362152099609, 54248.88671875), (125.06017303466797, 154881.390625), (126.95561981201172, 15031.294921875), (135.03164672851562, 286319.28125), (136.03623962402344, 51891.8203125), (137.04718017578125, 114098.1796875), (137.05821228027344, 14671.7109375), (137.29972839355469, 21134.365234375), (138.051025390625, 10343.25), (139.06309509277344, 15914.64453125), (140.07095336914062, 61455.171875), (141.05453491210938, 60318.328125), (144.96572875976562, 13879.837890625), (146.03176879882812, 12698.02734375), (150.05514526367188, 5382528.5), (151.04043579101562, 285059.25), (151.05862426757812, 1256062.5), (152.060791015625, 53280.02734375), (152.07157897949219, 16174.599609375), (152.08236694335938, 16183.08203125), (153.05485534667969, 157600.5625), (154.05844116210938, 39884.46875), (161.65766906738281, 13562.22265625), (163.79408264160156, 8949.3056640625), (164.03399658203125, 17505.099609375), (164.26054382324219, 9650.6337890625), (164.67976379394531, 18842.509765625), (165.03977966308594, 10705.4677734375), (167.052978515625, 8185.7353515625), (168.05476379394531, 19223.369140625), (178.05009460449219, 7529739.0), (179.05352783203125, 2567299.0), (180.0557861328125, 105120.1953125), (181.03741455078125, 37920.22265625), (196.06143188476562, 547097.875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UHQHFXKJFJHBAE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.03380988851E-4,"UHQHFXKJFJHBAE-UHFFFAOYSA-N",121193,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C10H10N2O","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)","UHQHFXKJFJHBAE-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",174.07931294,"1-methyl-1H-indole-3-carboxamide","InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)","UHQHFXKJFJHBAE-UHFFFAOYSA-N","InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)","UHQHFXKJFJHBAE-UHFFFAOYSA-N",0,1,0,823187,"http://pubchem.ncbi.nlm.nih.gov/compound/823187","gnps","1-methyl-1H-indole-3-carboxamide///1H-Indole-3-carboxamide, 1-methyl-///118959-44-7///1-methylindole-3-carboxamide///CHEMBL382602///ZINC00341025///AC1LGL0W///ACMC-20mo37///MLS001049055///SCHEMBL2174829///STOCK2S-14595///CTK0F9691///UHQHFXKJFJHBAE-UHFFFAOYSA-N///HMS2271M13///ZINC341025///BDBM50427552///DNC006464///STK721948///AKOS009024585///MCULE-8790085472///AJ-19941///AK150216///HE178247///SMR000386893///KB-219182///AB00601105-09",null,121193,"CHEBI:18135///CHEBI:32402///CHEBI:50524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18135///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32402///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50524","A phenolate anion that is the conjugate base of catechol.///A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho  to each other.///A phenolate anion that is the conjugate base of catecholate(1).","C10H10N2O","HMDB00957","http://www.hmdb.ca/metabolites/HMDB00957",null,"InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)","UHQHFXKJFJHBAE-UHFFFAOYSA-N",null,"C00090///C01785\nC15571","http://www.genome.jp/dbget-bin/www_bget?C00090///http://www.genome.jp/dbget-bin/www_bget?C01785\nC15571",null,null,"CATECHOL",174.07931294,"1-methyl-1H-indole-3-carboxamide","InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)","UHQHFXKJFJHBAE-UHFFFAOYSA-N","InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)","UHQHFXKJFJHBAE-UHFFFAOYSA-N",0,1,0,823187,"http://pubchem.ncbi.nlm.nih.gov/compound/823187","gnps","1-methyl-1H-indole-3-carboxamide///1H-Indole-3-carboxamide, 1-methyl-///118959-44-7///1-methylindole-3-carboxamide///CHEMBL382602///ZINC00341025///AC1LGL0W///ACMC-20mo37///MLS001049055///SCHEMBL2174829///STOCK2S-14595///CTK0F9691///UHQHFXKJFJHBAE-UHFFFAOYSA-N///HMS2271M13///ZINC341025///BDBM50427552///DNC006464///STK721948///AKOS009024585///MCULE-8790085472///AJ-19941///AK150216///HE178247///SMR000386893///KB-219182///AB00601105-09",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.024162292480469, 11057.1943359375), (51.075027465820312, 6684.22314453125), (51.220367431640625, 6137.7958984375), (53.039608001708984, 8807.92578125), (56.17340087890625, 10234.013671875), (56.175739288330078, 13160.826171875), (56.329330444335938, 9236.630859375), (56.858741760253906, 6259.15673828125), (65.039825439453125, 49096.82421875), (67.055519104003906, 9133.099609375), (72.938163757324219, 13485.6416015625), (74.09759521484375, 11351.3193359375), (79.055046081542969, 8929.54296875), (80.050140380859375, 81960.9296875), (81.034767150878906, 6900.9423828125), (82.042366027832031, 28862.4140625), (91.056121826171875, 8169.607421875), (92.050086975097656, 63674.61328125), (93.034355163574219, 16343.37890625), (93.058280944824219, 37230.05859375), (94.066154479980469, 9124.453125), (95.013748168945312, 39503.41015625), (95.049697875976562, 76139.3046875), (96.045028686523438, 12002.796875), (96.052886962890625, 7772.96875), (106.02989196777344, 10855.6171875), (107.03717803955078, 10187.45703125), (108.04505157470703, 68116.3125), (109.05294036865234, 102855.0234375), (110.02924346923828, 14361.091796875), (110.03670501708984, 400714.1875), (110.06136322021484, 10730.7822265625), (110.07186126708984, 13717.2607421875), (111.0394287109375, 27314.90625), (111.04523468017578, 37734.71875), (111.06443786621094, 10268.009765625), (112.04791259765625, 8905.0888671875), (113.96424865722656, 14828.2822265625), (115.96456909179688, 10509.625), (120.04477691650391, 8957.7900390625), (122.06053924560547, 128186.8828125), (123.04434967041016, 124693.625), (123.06396484375, 14201.7001953125), (124.03985595703125, 9273.8134765625), (124.0477294921875, 15340.9033203125), (124.07601928710938, 116193.8125), (125.06002807617188, 996367.4375), (126.06346130371094, 182139.015625), (126.95580291748047, 16066.306640625), (128.95207214355469, 7877.59619140625), (135.03187561035156, 39992.078125), (136.03953552246094, 983472.4375), (137.04751586914062, 1892913.625), (138.05058288574219, 390980.03125), (140.0709228515625, 89633.0390625), (141.07444763183594, 10965.5380859375), (144.966552734375, 12710.90625), (146.0323486328125, 24603.390625), (147.03132629394531, 9041.580078125), (150.01837158203125, 11193.8662109375), (150.05513000488281, 504259.375), (151.02694702148438, 77882.3359375), (151.05850219726562, 127357.5), (152.03428649902344, 33606.1640625), (152.07083129882812, 542773.9375), (152.08322143554688, 17820.8984375), (152.36991882324219, 13369.49609375), (153.05479431152344, 3249464.75), (153.07252502441406, 168057.5), (153.74887084960938, 14523.4775390625), (154.05821228027344, 846513.375), (155.06005859375, 34910.83203125), (155.97280883789062, 9330.9150390625), (163.02639770507812, 17625.625), (164.03433227539062, 652966.5), (165.04115295410156, 370541.15625), (166.01397705078125, 85381.046875), (166.0501708984375, 163379.78125), (167.01704406738281, 18126.23046875), (167.05368041992188, 254200.75), (168.05477905273438, 367310.0), (169.05746459960938, 49408.3046875), (169.07008361816406, 8350.357421875), (178.04969787597656, 752538.0625), (179.05326843261719, 219985.78125), (180.02903747558594, 63230.27734375), (180.05500793457031, 10591.34765625), (180.56585693359375, 7173.638671875), (181.03720092773438, 676764.5625), (182.04043579101562, 164015.75), (193.31266784667969, 7712.8681640625), (195.0667724609375, 10539.53125), (196.06076049804688, 8879153.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GBFLZEXEOZUWRN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0631394150472,"GBFLZEXEOZUWRN-UHFFFAOYSA-N",33549,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C5H9NO4S","HMDB29415","http://www.hmdb.ca/metabolites/HMDB29415",null,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N",{"$nulls":6},179.025228768,"carbocysteine","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N",0,1,0,1080,"http://pubchem.ncbi.nlm.nih.gov/compound/1080","hmdb","carbocysteine///S-Carboxymethylcysteine///S-(Carboxymethyl)cysteine///3-(Carboxymethylthio)alanine///Cysteine, S-(carboxymethyl)-///Broncodeterge///Carbocystein///L-Cysteine, S-(carboxymethyl)-///2387-59-9///Thiodril///25390-17-4///Cysteine,S-(carboxymethyl)-///Loviscol///Mucocis///Reomucil///Rinatiol///5-Amino-3-thiadihexanoic acid///2-amino-3-(carboxymethylsulfanyl)propanoic acid///AHR-3053///NSC 68427///Carbocysteine (USAN)///Carbocysteine [USAN]///NCGC00159426-02///DSSTox_CID_2738///C5H9NO4S///DSSTox_RID_76709///DSSTox_GSID_22738///Mucofan///Mucojet sirup///Mucolex sirup///3-((Carboxymethyl)thio)alanine///3-[(Carboxymethyl)thio]alanine///Mucodine///Mukodin///AHR 3053///LJ 206///SCMC///L-Carboxymethylcysteine///1-Carboxymethylcysteine///CAS-2387-59-9///1-carboxy-2-carboxymethylmercaptoethyl amine///S-Carboxylmethyl-L-cysteine///Carbocisteinum [INN-Latin]///Carbocisteina [INN-Spanish]///Carbocysteine, L-Isomer///Carbocysteinum///S-(Carboxymethyl)-(RS)-cysteine///3-[(Carboxymethyl)thio]-L-alanine///EINECS 211-327-5///NSC 14156///L.J.206///BRN 1725012///Carbocysteine, DL///L.J. 206///S- -DL-cysteine///Mucofan (TN)///Carbocisteine (INN)///ACMC-209nik///AC1L1AOK///SCHEMBL69149///S-(Carboxymethyl)-DL-cysteine///CHEMBL1447969///DL-3-(Carboxymethylthio)alanine///CTK4F5645///DL-cysteine, S-(carboxymethyl)-///GBFLZEXEOZUWRN-UHFFFAOYSA-N///NSC14156///NSC68427///EINECS 246-934-4///Tox21_111658///(RS)-Cysteine, S-(carboxymethyl)-///NSC-14156///NSC-68427///.beta.-(Carboxymethylmercapto)alanine///AKOS009157540///Tox21_111658_1///MCULE-1997609241///NCGC00159426-03///NCGC00263559-01///AM004208///AN-47028///AN-50804///LS-15931///LS-15932///SC-19245///2-amino-3-(carboxymethylthio)propanoic acid///AB0213245///ALANINE, 3-((CARBOXYMETHYL)THIO)-///2-Amino-3-(carboxymethylthio)propionic acid///LT00244766///D06393///A816956///I04-0042///2-Amino-3-[(2-hydroxy-2-oxoethyl)thio]propanoic acid///2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid",null,33549,"CHEBI:59983","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59983","A furan carrying an acetyl substituent at the 2-position.","C5H9NO4S","HMDB29415","http://www.hmdb.ca/metabolites/HMDB29415",null,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N",{"$nulls":6},179.025228768,"carbocysteine","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","GBFLZEXEOZUWRN-UHFFFAOYSA-N",0,1,0,1080,"http://pubchem.ncbi.nlm.nih.gov/compound/1080","hmdb","carbocysteine///S-Carboxymethylcysteine///S-(Carboxymethyl)cysteine///3-(Carboxymethylthio)alanine///Cysteine, S-(carboxymethyl)-///Broncodeterge///Carbocystein///L-Cysteine, S-(carboxymethyl)-///2387-59-9///Thiodril///25390-17-4///Cysteine,S-(carboxymethyl)-///Loviscol///Mucocis///Reomucil///Rinatiol///5-Amino-3-thiadihexanoic acid///2-amino-3-(carboxymethylsulfanyl)propanoic acid///AHR-3053///NSC 68427///Carbocysteine (USAN)///Carbocysteine [USAN]///NCGC00159426-02///DSSTox_CID_2738///C5H9NO4S///DSSTox_RID_76709///DSSTox_GSID_22738///Mucofan///Mucojet sirup///Mucolex sirup///3-((Carboxymethyl)thio)alanine///3-[(Carboxymethyl)thio]alanine///Mucodine///Mukodin///AHR 3053///LJ 206///SCMC///L-Carboxymethylcysteine///1-Carboxymethylcysteine///CAS-2387-59-9///1-carboxy-2-carboxymethylmercaptoethyl amine///S-Carboxylmethyl-L-cysteine///Carbocisteinum [INN-Latin]///Carbocisteina [INN-Spanish]///Carbocysteine, L-Isomer///Carbocysteinum///S-(Carboxymethyl)-(RS)-cysteine///3-[(Carboxymethyl)thio]-L-alanine///EINECS 211-327-5///NSC 14156///L.J.206///BRN 1725012///Carbocysteine, DL///L.J. 206///S- -DL-cysteine///Mucofan (TN)///Carbocisteine (INN)///ACMC-209nik///AC1L1AOK///SCHEMBL69149///S-(Carboxymethyl)-DL-cysteine///CHEMBL1447969///DL-3-(Carboxymethylthio)alanine///CTK4F5645///DL-cysteine, S-(carboxymethyl)-///GBFLZEXEOZUWRN-UHFFFAOYSA-N///NSC14156///NSC68427///EINECS 246-934-4///Tox21_111658///(RS)-Cysteine, S-(carboxymethyl)-///NSC-14156///NSC-68427///.beta.-(Carboxymethylmercapto)alanine///AKOS009157540///Tox21_111658_1///MCULE-1997609241///NCGC00159426-03///NCGC00263559-01///AM004208///AN-47028///AN-50804///LS-15931///LS-15932///SC-19245///2-amino-3-(carboxymethylthio)propanoic acid///AB0213245///ALANINE, 3-((CARBOXYMETHYL)THIO)-///2-Amino-3-(carboxymethylthio)propionic acid///LT00244766///D06393///A816956///I04-0042///2-Amino-3-[(2-hydroxy-2-oxoethyl)thio]propanoic acid///2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.263694763183594, 2155.342041015625), (51.662181854248047, 2338.9111328125), (53.003620147705078, 3092.147216796875), (53.039371490478516, 2902.895751953125), (53.940044403076172, 4812.4619140625), (53.952499389648438, 4392.9130859375), (54.03472900390625, 2253.156982421875), (58.101104736328125, 2356.154541015625), (65.039543151855469, 22252.404296875), (67.054916381835938, 3402.162109375), (70.066116333007812, 2996.0703125), (72.937889099121094, 3315.16162109375), (73.029090881347656, 5963.15625), (79.05499267578125, 3167.601318359375), (79.858451843261719, 2579.60595703125), 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23878.82421875), (167.33406066894531, 3844.8779296875), (168.053955078125, 31904.125), (168.06745910644531, 6285.845703125), (169.05764770507812, 3660.282470703125), (170.08181762695312, 3469.630859375), (174.98532104492188, 16893.255859375), (178.05029296875, 1568721.875), (179.05377197265625, 503038.9375), (179.06901550292969, 9182.1884765625), (180.02955627441406, 17179.3515625), (180.05464172363281, 12281.525390625), (181.03733825683594, 204325.71875), (182.0411376953125, 38936.5390625), (196.06114196777344, 2478792.75)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RGHNJXZEOKUKBD-RSJOWCBRSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.368169126353,"RGHNJXZEOKUKBD-RSJOWCBRSA-N",106399,"CHEBI:53071///CHEBI:37425","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53071///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37425","A galactonate that is the conjugate base of L-galactonic acid.///A galactonic acid compound having L-configuration.","C6H12O7","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1","RGHNJXZEOKUKBD-RSJOWCBRSA-N",null,"c15930///C15930","http://www.genome.jp/dbget-bin/www_bget?c15930///http://www.genome.jp/dbget-bin/www_bget?C15930",null,null,"CPD0-1083",196.058302724,"L-Galactonic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1","RGHNJXZEOKUKBD-RSJOWCBRSA-N",0,1,0,12310779,"http://pubchem.ncbi.nlm.nih.gov/compound/12310779","chebi///metacyc","L-Galactonic acid///L-Galactonate///2Q2///SCHEMBL16609824///CHEBI:37425///C15930///E3699905-FBCF-4748-9BDB-AA6F7D1D4F9D",null,106399,"CHEBI:53071///CHEBI:37425","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53071///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37425","A galactonate that is the conjugate base of L-galactonic acid.///A galactonic acid compound having L-configuration.","C6H12O7","HMDB32037","http://www.hmdb.ca/metabolites/HMDB32037",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1","RGHNJXZEOKUKBD-RSJOWCBRSA-N",null,"c15930///C15930","http://www.genome.jp/dbget-bin/www_bget?c15930///http://www.genome.jp/dbget-bin/www_bget?C15930",null,null,"CPD0-1083",196.058302724,"L-Galactonic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1","RGHNJXZEOKUKBD-RSJOWCBRSA-N",0,1,0,12310779,"http://pubchem.ncbi.nlm.nih.gov/compound/12310779","chebi///metacyc","L-Galactonic acid///L-Galactonate///2Q2///SCHEMBL16609824///CHEBI:37425///C15930///E3699905-FBCF-4748-9BDB-AA6F7D1D4F9D",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.263694763183594, 2155.342041015625), (51.662181854248047, 2338.9111328125), (53.003620147705078, 3092.147216796875), (53.039371490478516, 2902.895751953125), (53.940044403076172, 4812.4619140625), (53.952499389648438, 4392.9130859375), (54.03472900390625, 2253.156982421875), (58.101104736328125, 2356.154541015625), (65.039543151855469, 22252.404296875), (67.054916381835938, 3402.162109375), (70.066116333007812, 2996.0703125), (72.937889099121094, 3315.16162109375), (73.029090881347656, 5963.15625), (79.05499267578125, 3167.601318359375), (79.858451843261719, 2579.60595703125), 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23878.82421875), (167.33406066894531, 3844.8779296875), (168.053955078125, 31904.125), (168.06745910644531, 6285.845703125), (169.05764770507812, 3660.282470703125), (170.08181762695312, 3469.630859375), (174.98532104492188, 16893.255859375), (178.05029296875, 1568721.875), (179.05377197265625, 503038.9375), (179.06901550292969, 9182.1884765625), (180.02955627441406, 17179.3515625), (180.05464172363281, 12281.525390625), (181.03733825683594, 204325.71875), (182.0411376953125, 38936.5390625), (196.06114196777344, 2478792.75)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KYYXBLAPBDWXFX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000309879385806,"KYYXBLAPBDWXFX-UHFFFAOYSA-N",65624,"CHEBI:38136","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38136","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C11H10O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3","KYYXBLAPBDWXFX-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",174.06807956,"1,2-Dihydroxy-8-methylnaphthalene","InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3","KYYXBLAPBDWXFX-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3","KYYXBLAPBDWXFX-UHFFFAOYSA-N",0,1,0,656869,"http://pubchem.ncbi.nlm.nih.gov/compound/656869","chebi","1,2-Dihydroxy-8-methylnaphthalene///8-methylnaphthalene-1,2-diol///AC1LCVMQ///SCHEMBL2981975///CHEBI:38136///C14084",null,65624,"CHEBI:38136","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38136","A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.","C11H10O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3","KYYXBLAPBDWXFX-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",174.06807956,"1,2-Dihydroxy-8-methylnaphthalene","InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3","KYYXBLAPBDWXFX-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3","KYYXBLAPBDWXFX-UHFFFAOYSA-N",0,1,0,656869,"http://pubchem.ncbi.nlm.nih.gov/compound/656869","chebi","1,2-Dihydroxy-8-methylnaphthalene///8-methylnaphthalene-1,2-diol///AC1LCVMQ///SCHEMBL2981975///CHEBI:38136///C14084",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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major species at pH 7.3.","C6H12O7",{"$nulls":3},"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1","RGHNJXZEOKUKBD-SKNVOMKLSA-N",null,"C00770","http://www.genome.jp/dbget-bin/www_bget?C00770",null,null,"L-IDONATE",196.058302724,"L-idonic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1","RGHNJXZEOKUKBD-SKNVOMKLSA-N",0,1,0,193325,"http://pubchem.ncbi.nlm.nih.gov/compound/193325","chebi///metacyc","L-idonic acid///L-idonate///Idonic acid///(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid///1114-17-6///AC1L4W1B///AC1Q5R2C///SCHEMBL16609822///CHEBI:21336///ZINC3650313///AR-1J3192///C00770///(2R,3S,4R,5S)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid",null,106366,"CHEBI:21336///CHEBI:17796","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21336///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17796","The L-enantiomer of idonic acid.///An optically active form of idonate having L-configuration; major species at pH 7.3.","C6H12O7",{"$nulls":3},"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1","RGHNJXZEOKUKBD-SKNVOMKLSA-N",null,"C00770","http://www.genome.jp/dbget-bin/www_bget?C00770",null,null,"L-IDONATE",196.058302724,"L-idonic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1","RGHNJXZEOKUKBD-SKNVOMKLSA-N",0,1,0,193325,"http://pubchem.ncbi.nlm.nih.gov/compound/193325","chebi///metacyc","L-idonic acid///L-idonate///Idonic acid///(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid///1114-17-6///AC1L4W1B///AC1Q5R2C///SCHEMBL16609822///CHEBI:21336///ZINC3650313///AR-1J3192///C00770///(2R,3S,4R,5S)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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It is an intermediate in the production of plant hormone indole acetic acid (IAA).","C10H10N2O","HMDB29739","http://www.hmdb.ca/metabolites/HMDB29739",null,"InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)","ZOAMBXDOGPRZLP-UHFFFAOYSA-N",null,"C02693","http://www.genome.jp/dbget-bin/www_bget?C02693",null,null,"CPD-237",174.07931294,"indole-3-acetamide","InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)","ZOAMBXDOGPRZLP-UHFFFAOYSA-N","InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)","ZOAMBXDOGPRZLP-UHFFFAOYSA-N",0,1,0,397,"http://pubchem.ncbi.nlm.nih.gov/compound/397","msmls///chebi///metacyc///hmdb","indole-3-acetamide///879-37-8///3-Indoleacetamide///1H-Indole-3-acetamide///2-(1H-Indol-3-yl)acetamide///Indoleacetamide///(indol-3-yl)acetamide///ZOAMBXDOGPRZLP-UHFFFAOYSA-N///NSC 1969///SBB055978///2-indol-3-ylacetamide///TSR///3-Indolylacetamide///Indole -3-Acetamide///PubChem7350///1-Indole-3-acetamide///ACMC-1BKDN///2-(3-Indolyl)acetamide///1H-indol-3-yl-acetamide///3-INDOLE ACETAMIDE///bmse000696///(1H-indol-3-yl)acetamide///AC1Q4ZL5///AC1Q5J7R///Indole-3-acetamide (8CI)///Oprea1_704903///SCHEMBL40822///KSC449A4B///2-(1H-indol-3-yl)ethanamide///286281_ALDRICH///SCHEMBL8082815///2-(1H-indol-3-yl)-acetamide///CHEBI:16031///CTK3E9040///ZOAMBXDOGPRZLP-UHFFFAOYSA-///Indole-3-acetamide (6CI,8CI)///NSC1969///2-(1H-Indol-3-yl)acetamide #///HMS1740A02///HMS3604E11///ZINC409269///AC1L1957///ACT07017///NSC-1969///EINECS 212-904-4///AM1212///ANW-38925///AR-1C3641///CI-032///MFCD00005641",null,155478,"CHEBI:16031","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16031","A member of the class of acetamides that is  acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA).","C10H10N2O","HMDB29739","http://www.hmdb.ca/metabolites/HMDB29739",null,"InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)","ZOAMBXDOGPRZLP-UHFFFAOYSA-N",null,"C02693","http://www.genome.jp/dbget-bin/www_bget?C02693",null,null,"CPD-237",174.07931294,"indole-3-acetamide","InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)","ZOAMBXDOGPRZLP-UHFFFAOYSA-N","InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)","ZOAMBXDOGPRZLP-UHFFFAOYSA-N",0,1,0,397,"http://pubchem.ncbi.nlm.nih.gov/compound/397","msmls///chebi///metacyc///hmdb","indole-3-acetamide///879-37-8///3-Indoleacetamide///1H-Indole-3-acetamide///2-(1H-Indol-3-yl)acetamide///Indoleacetamide///(indol-3-yl)acetamide///ZOAMBXDOGPRZLP-UHFFFAOYSA-N///NSC 1969///SBB055978///2-indol-3-ylacetamide///TSR///3-Indolylacetamide///Indole -3-Acetamide///PubChem7350///1-Indole-3-acetamide///ACMC-1BKDN///2-(3-Indolyl)acetamide///1H-indol-3-yl-acetamide///3-INDOLE ACETAMIDE///bmse000696///(1H-indol-3-yl)acetamide///AC1Q4ZL5///AC1Q5J7R///Indole-3-acetamide (8CI)///Oprea1_704903///SCHEMBL40822///KSC449A4B///2-(1H-indol-3-yl)ethanamide///286281_ALDRICH///SCHEMBL8082815///2-(1H-indol-3-yl)-acetamide///CHEBI:16031///CTK3E9040///ZOAMBXDOGPRZLP-UHFFFAOYSA-///Indole-3-acetamide (6CI,8CI)///NSC1969///2-(1H-Indol-3-yl)acetamide #///HMS1740A02///HMS3604E11///ZINC409269///AC1L1957///ACT07017///NSC-1969///EINECS 212-904-4///AM1212///ANW-38925///AR-1C3641///CI-032///MFCD00005641",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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ACID///60668-24-8///AFS///AC1Q5JMJ///Alafosfalin [INN:BAN]///Alafosfaline [INN-French]///Alafosfalinum [INN-Latin]///Alafosfalino [INN-Spanish]///DSSTox_CID_26393///DSSTox_RID_81573///DSSTox_GSID_46393///0M8OM373BS///AC1L2H57///SCHEMBL1582301///05260_FLUKA///BHAYDBSYOBONRV-IUYQGCFVSA-N///EINECS 262-362-8///Tox21_112134///AR-1K2837///ZINC36387834///AKOS006238307///NCGC00164496-02///Ro 03-7008///AM026857///OR048856///CAS-60668-24-8///(1R)-1-(L-alanylamino)-ethylphosphonic acid///54788-43-1///I04-8363///N-((1R)-1-phosphonoethyl)(2S)-2-aminopropanamide///[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]phosphonic acid///((1R)-1-(((2S)-2-amino-1-oxopropyl)amino)ethyl)phosphonic acid///Phosphonic acid, ((1R)-1-(((2S)-2-amino-1-oxopropyl)amino)ethyl)-///Phosphonic acid, (1-((2-amino-1-oxopropyl)amino)ethyl)-, 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[INN:BAN]///Alafosfaline [INN-French]///Alafosfalinum [INN-Latin]///Alafosfalino [INN-Spanish]///DSSTox_CID_26393///DSSTox_RID_81573///DSSTox_GSID_46393///0M8OM373BS///AC1L2H57///SCHEMBL1582301///05260_FLUKA///BHAYDBSYOBONRV-IUYQGCFVSA-N///EINECS 262-362-8///Tox21_112134///AR-1K2837///ZINC36387834///AKOS006238307///NCGC00164496-02///Ro 03-7008///AM026857///OR048856///CAS-60668-24-8///(1R)-1-(L-alanylamino)-ethylphosphonic acid///54788-43-1///I04-8363///N-((1R)-1-phosphonoethyl)(2S)-2-aminopropanamide///[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]phosphonic acid///((1R)-1-(((2S)-2-amino-1-oxopropyl)amino)ethyl)phosphonic acid///Phosphonic acid, ((1R)-1-(((2S)-2-amino-1-oxopropyl)amino)ethyl)-///Phosphonic acid, (1-((2-amino-1-oxopropyl)amino)ethyl)-, (R-(R*,S*))-",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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acid.","C6H12O7","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1","RGHNJXZEOKUKBD-AIHAYLRMSA-N",null,"C00817","http://www.genome.jp/dbget-bin/www_bget?C00817",null,null,"D-ALTRONATE",196.058302724,"d-Altronic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1","RGHNJXZEOKUKBD-AIHAYLRMSA-N",0,1,0,439315,"http://pubchem.ncbi.nlm.nih.gov/compound/439315","chebi///metacyc","d-Altronic acid///D-altronate///Altronic acid///SCHEMBL16609839///CHEBI:46644///AC1L9745///ZINC1532755///CA008761///C00817///(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///24871-35-0",null,106385,"CHEBI:17360///CHEBI:46644","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17360///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46644","The D-enantiomer of altronic acid.///Conjugate base of D-altronic acid.","C6H12O7","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1","RGHNJXZEOKUKBD-AIHAYLRMSA-N",null,"C00817","http://www.genome.jp/dbget-bin/www_bget?C00817",null,null,"D-ALTRONATE",196.058302724,"d-Altronic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1","RGHNJXZEOKUKBD-AIHAYLRMSA-N",0,1,0,439315,"http://pubchem.ncbi.nlm.nih.gov/compound/439315","chebi///metacyc","d-Altronic acid///D-altronate///Altronic acid///SCHEMBL16609839///CHEBI:46644///AC1L9745///ZINC1532755///CA008761///C00817///(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///24871-35-0",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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(166.01310729980469, 93105.4921875), (166.0499267578125, 178671.0625), (167.05348205566406, 320010.375), (168.05497741699219, 386807.9375), (168.06797790527344, 13647.521484375), (169.05850219726562, 62721.13671875), (178.05000305175781, 386810.25), (179.05340576171875, 146590.1875), (179.0684814453125, 15195.8876953125), (180.0291748046875, 103136.0703125), (181.03718566894531, 815998.625), (182.04098510742188, 186276.390625), (196.06089782714844, 9993040.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GXPDZHWFJLUFGY-SCPMJEMWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.46629848894E-3,"GXPDZHWFJLUFGY-SCPMJEMWSA-N",186057,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C11H10O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9+","GXPDZHWFJLUFGY-SCPMJEMWSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},174.06807956,"Untitled","InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3","GXPDZHWFJLUFGY-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9+","GXPDZHWFJLUFGY-SCPMJEMWSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,186057,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C11H10O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9+","GXPDZHWFJLUFGY-SCPMJEMWSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},174.06807956,"Untitled","InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3","GXPDZHWFJLUFGY-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9+","GXPDZHWFJLUFGY-SCPMJEMWSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1","RGHNJXZEOKUKBD-MBMOQRBOSA-N",0,1,0,3246006,"http://pubchem.ncbi.nlm.nih.gov/compound/3246006","chebi///metacyc","D-Mannonic acid///D-mannonate///642-99-9///mannonate///(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///D-manno-Hexonicacid///NSC-1945///AC1MMXLE///NCIStruc1_000222///NCIStruc2_000142///SCHEMBL537704///CHEBI:33076///NCI1945///ZINC2040884///CCG-37685///NCGC00013015///NCGC00013015-02///NCGC00013015-03///NCGC00096142-01///CA001812///CA010989///C00514///(2S,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid///D-MANNONIC ACID 2 3-ANHYDRO-6-BROMO-6-DEOXY-  E_-LACTONE",null,106377,"CHEBI:33076///CHEBI:17767","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33076///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17767","The D-stereoisomer of mannonic acid.///The D-enantiomer of mannonate.","C6H12O7","HMDB31180","http://www.hmdb.ca/metabolites/HMDB31180",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1","RGHNJXZEOKUKBD-MBMOQRBOSA-N",null,"C00514","http://www.genome.jp/dbget-bin/www_bget?C00514",null,null,"D-MANNONATE",196.058302724,"D-Mannonic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1","RGHNJXZEOKUKBD-MBMOQRBOSA-N",0,1,0,3246006,"http://pubchem.ncbi.nlm.nih.gov/compound/3246006","chebi///metacyc","D-Mannonic acid///D-mannonate///642-99-9///mannonate///(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///D-manno-Hexonicacid///NSC-1945///AC1MMXLE///NCIStruc1_000222///NCIStruc2_000142///SCHEMBL537704///CHEBI:33076///NCI1945///ZINC2040884///CCG-37685///NCGC00013015///NCGC00013015-02///NCGC00013015-03///NCGC00096142-01///CA001812///CA010989///C00514///(2S,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid///D-MANNONIC ACID 2 3-ANHYDRO-6-BROMO-6-DEOXY-  E_-LACTONE",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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293683.4375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZLIGRGHTISHYNH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.54581140762e-05,"d":"6.55E-05"},"ZLIGRGHTISHYNH-UHFFFAOYSA-N",154805,"CHEBI:28311","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28311","A furan carrying an acetyl substituent at the 2-position.","C10H10N2O","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2","ZLIGRGHTISHYNH-UHFFFAOYSA-N",{"$nulls":6},174.07931294,"1H-Indole-3-acetaldehyde, oxime, (E)-","InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2","ZLIGRGHTISHYNH-UHFFFAOYSA-N","InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2","ZLIGRGHTISHYNH-UHFFFAOYSA-N",0,1,0,439854,"http://pubchem.ncbi.nlm.nih.gov/compound/439854","chebi","1H-Indole-3-acetaldehyde, oxime, (E)-///3-(2-Hydroxyiminoethyl)indole///95394-24-4///AC1L986B///CTK1A3420///CTK3F3840///ZLIGRGHTISHYNH-UHFFFAOYSA-N///2776-06-9///HE285521///HE288029///HE419285///N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine",null,154805,"CHEBI:28311","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28311","A furan carrying an acetyl substituent at the 2-position.","C10H10N2O","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2","ZLIGRGHTISHYNH-UHFFFAOYSA-N",{"$nulls":6},174.07931294,"1H-Indole-3-acetaldehyde, oxime, (E)-","InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2","ZLIGRGHTISHYNH-UHFFFAOYSA-N","InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2","ZLIGRGHTISHYNH-UHFFFAOYSA-N",0,1,0,439854,"http://pubchem.ncbi.nlm.nih.gov/compound/439854","chebi","1H-Indole-3-acetaldehyde, oxime, (E)-///3-(2-Hydroxyiminoethyl)indole///95394-24-4///AC1L986B///CTK1A3420///CTK3F3840///ZLIGRGHTISHYNH-UHFFFAOYSA-N///2776-06-9///HE285521///HE288029///HE419285///N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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acid///1,9-Dimethyl-2,6,8-trihydroxypurine///55441-62-8///1,9-dimethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione///7,9-Dihydro-1,9-dimethyl-1H-purine-2,6,8(3H)-trione///ST082261///EINECS 259-639-0///AC1Q6CVL///AC1L34M4///HMDB02026///KST-1B5727///ZINC2584392///AR-1B8492///AKOS024285176///MCULE-5253878859///HE006859///HE174826///HE185182///1,9-dimethyl-3,7-dihydropurine-2,6,8-trione///1,9-dimethyl-1,3,7-trihydropurine-2,6,8-trione///1,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione",null,119354,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C7H8N4O3","HMDB02026","http://www.hmdb.ca/metabolites/HMDB02026",null,"InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14)","UARKDOLETOEBCU-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",196.059640116,"1,9-Dimethyluric acid","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14)","UARKDOLETOEBCU-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14)","UARKDOLETOEBCU-UHFFFAOYSA-N",0,1,0,108712,"http://pubchem.ncbi.nlm.nih.gov/compound/108712","hmdb","1,9-Dimethyluric acid///1,9-Dimethyl-2,6,8-trihydroxypurine///55441-62-8///1,9-dimethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione///7,9-Dihydro-1,9-dimethyl-1H-purine-2,6,8(3H)-trione///ST082261///EINECS 259-639-0///AC1Q6CVL///AC1L34M4///HMDB02026///KST-1B5727///ZINC2584392///AR-1B8492///AKOS024285176///MCULE-5253878859///HE006859///HE174826///HE185182///1,9-dimethyl-3,7-dihydropurine-2,6,8-trione///1,9-dimethyl-1,3,7-trihydropurine-2,6,8-trione///1,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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acid.","C6H12O7","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1","RGHNJXZEOKUKBD-AIHAYLRMSA-N",null,"C00817","http://www.genome.jp/dbget-bin/www_bget?C00817",null,null,"D-ALTRONATE",196.058302724,"d-Altronic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1","RGHNJXZEOKUKBD-AIHAYLRMSA-N",0,1,0,439315,"http://pubchem.ncbi.nlm.nih.gov/compound/439315","chebi///metacyc","d-Altronic acid///D-altronate///Altronic acid///SCHEMBL16609839///CHEBI:46644///AC1L9745///ZINC1532755///CA008761///C00817///(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///24871-35-0",null,106385,"CHEBI:17360///CHEBI:46644","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17360///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46644","The D-enantiomer of altronic acid.///Conjugate base of D-altronic acid.","C6H12O7","HMDB33127","http://www.hmdb.ca/metabolites/HMDB33127",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1","RGHNJXZEOKUKBD-AIHAYLRMSA-N",null,"C00817","http://www.genome.jp/dbget-bin/www_bget?C00817",null,null,"D-ALTRONATE",196.058302724,"d-Altronic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1","RGHNJXZEOKUKBD-AIHAYLRMSA-N",0,1,0,439315,"http://pubchem.ncbi.nlm.nih.gov/compound/439315","chebi///metacyc","d-Altronic acid///D-altronate///Altronic acid///SCHEMBL16609839///CHEBI:46644///AC1L9745///ZINC1532755///CA008761///C00817///(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///24871-35-0",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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description","C11H10O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9+","GXPDZHWFJLUFGY-SCPMJEMWSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},174.06807956,"Untitled","InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3","GXPDZHWFJLUFGY-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9+","GXPDZHWFJLUFGY-SCPMJEMWSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,186057,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C11H10O2","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9+","GXPDZHWFJLUFGY-SCPMJEMWSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},174.06807956,"Untitled","InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3","GXPDZHWFJLUFGY-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9+","GXPDZHWFJLUFGY-SCPMJEMWSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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(151.04042053222656, 98877.7421875), (151.05880737304688, 372456.46875), (151.07260131835938, 4809.27587890625), (151.0762939453125, 4253.24755859375), (151.96084594726562, 17897.150390625), (152.06072998046875, 5297.77734375), (156.96627807617188, 18387.138671875), (161.65858459472656, 4730.9560546875), (164.68045043945312, 5013.609375), (167.05400085449219, 6476.41015625), (172.97816467285156, 4272.2548828125), (174.98631286621094, 49485.41015625), (178.05032348632812, 2206257.75), (179.05384826660156, 663422.1875), (180.05540466308594, 18598.376953125), (193.57957458496094, 3041.570556640625), (196.06077575683594, 61344.4921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RGHNJXZEOKUKBD-SQOUGZDYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.535340604556,"RGHNJXZEOKUKBD-SQOUGZDYSA-N",106362,"CHEBI:3309///CHEBI:34762///CHEBI:33198///CHEBI:31431///CHEBI:18391///CHEBI:84997","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3309///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34762///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33198///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31431///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18391///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84997","A gluconic acid having D-configuration.///A gluconate having D-configuration.///An organic sodium salt having D-gluconate as the counterion.","C6H12O7","HMDB00625","http://www.hmdb.ca/metabolites/HMDB00625",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","RGHNJXZEOKUKBD-SQOUGZDYSA-N",null,"C13511///C08133///C00257///C12278","http://www.genome.jp/dbget-bin/www_bget?C13511///http://www.genome.jp/dbget-bin/www_bget?C08133///http://www.genome.jp/dbget-bin/www_bget?C00257///http://www.genome.jp/dbget-bin/www_bget?C12278",null,null,"GLUCONATE",196.058302724,"gluconic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","RGHNJXZEOKUKBD-SQOUGZDYSA-N",0,1,0,10690,"http://pubchem.ncbi.nlm.nih.gov/compound/10690","chebi///wikidata///metacyc///hmdb","gluconic acid///D-gluconic acid///Glosanto///dextronic acid///maltonic acid///Glycogenic acid///gluconate///526-95-4///Pentahydroxycaproic acid///D-gluconate///Gluconic acid, D-///D-Gluco-hexonic acid///Gluconic acid (VAN)///Dextronate///Glycogenate///Glyconate///Maltonate///(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///Glyconic acid///D-Gluconsaeure///D-Glukonsaeure///Pentahydroxycaproate///BRN 1726055///UNII-R4R8J0Q44B///2,3,4,5,6-Pentahydroxyhexanoic acid///HSDB 487///MANGANESE GLUCONATE///CHEBI:33198///C6H12O7///2,3,4,5,6-pentahydroxy-hexanoate///EINECS 208-401-4///Almora///NSC 77381///SBB066208///GCO///2,3,4,5,6-pentahydroxy-hexanoic acid///D-Gluconic acid solution///157663-13-3///2,3,4,5,6-Pentahydroxycaproic acid///D-?Gluconic acid///AC1L1VQN///DSSTox_CID_7169///SCHEMBL971///bmse000084///AC1Q5R2D///G1951_ALDRICH///DSSTox_RID_78332///DSSTox_GSID_27169///CHEMBL464345///G1951_SIAL",null,106362,"CHEBI:3309///CHEBI:34762///CHEBI:33198///CHEBI:31431///CHEBI:18391///CHEBI:84997","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3309///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34762///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33198///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31431///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18391///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84997","A gluconic acid having D-configuration.///A gluconate having D-configuration.///An organic sodium salt having D-gluconate as the counterion.","C6H12O7","HMDB00625","http://www.hmdb.ca/metabolites/HMDB00625",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","RGHNJXZEOKUKBD-SQOUGZDYSA-N",null,"C13511///C08133///C00257///C12278","http://www.genome.jp/dbget-bin/www_bget?C13511///http://www.genome.jp/dbget-bin/www_bget?C08133///http://www.genome.jp/dbget-bin/www_bget?C00257///http://www.genome.jp/dbget-bin/www_bget?C12278",null,null,"GLUCONATE",196.058302724,"gluconic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","RGHNJXZEOKUKBD-SQOUGZDYSA-N",0,1,0,10690,"http://pubchem.ncbi.nlm.nih.gov/compound/10690","chebi///wikidata///metacyc///hmdb","gluconic acid///D-gluconic acid///Glosanto///dextronic acid///maltonic acid///Glycogenic acid///gluconate///526-95-4///Pentahydroxycaproic acid///D-gluconate///Gluconic acid, D-///D-Gluco-hexonic acid///Gluconic acid (VAN)///Dextronate///Glycogenate///Glyconate///Maltonate///(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///Glyconic acid///D-Gluconsaeure///D-Glukonsaeure///Pentahydroxycaproate///BRN 1726055///UNII-R4R8J0Q44B///2,3,4,5,6-Pentahydroxyhexanoic acid///HSDB 487///MANGANESE GLUCONATE///CHEBI:33198///C6H12O7///2,3,4,5,6-pentahydroxy-hexanoate///EINECS 208-401-4///Almora///NSC 77381///SBB066208///GCO///2,3,4,5,6-pentahydroxy-hexanoic acid///D-Gluconic acid solution///157663-13-3///2,3,4,5,6-Pentahydroxycaproic acid///D-?Gluconic acid///AC1L1VQN///DSSTox_CID_7169///SCHEMBL971///bmse000084///AC1Q5R2D///G1951_ALDRICH///DSSTox_RID_78332///DSSTox_GSID_27169///CHEMBL464345///G1951_SIAL",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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(116.21786499023438, 2859.384521484375), (119.95128631591797, 3932.124755859375), (122.06049346923828, 104540.8515625), (123.04432678222656, 17166.70703125), (123.06366729736328, 19623.1640625), (123.96645355224609, 4668.7919921875), (125.06015777587891, 38206.11328125), (126.95588684082031, 49685.828125), (128.18096923828125, 3725.687255859375), (131.95106506347656, 3227.66796875), (131.97459411621094, 21380.19921875), (133.95027160644531, 18496.775390625), (133.97581481933594, 3159.21533203125), (135.03189086914062, 75273.078125), (136.03529357910156, 5143.06005859375), (136.63560485839844, 3119.00146484375), (137.0474853515625, 16486.974609375), (137.30023193359375, 6352.623046875), (139.06309509277344, 10684.0322265625), (140.0712890625, 20938.880859375), (141.0550537109375, 19448.451171875), (142.05801391601562, 4632.12548828125), (144.96636962890625, 38470.57421875), (146.03152465820312, 4675.703125), (149.96182250976562, 5803.07666015625), (150.05537414550781, 1506064.375), (151.04042053222656, 98877.7421875), (151.05880737304688, 372456.46875), (151.07260131835938, 4809.27587890625), (151.0762939453125, 4253.24755859375), (151.96084594726562, 17897.150390625), (152.06072998046875, 5297.77734375), (156.96627807617188, 18387.138671875), (161.65858459472656, 4730.9560546875), (164.68045043945312, 5013.609375), (167.05400085449219, 6476.41015625), (172.97816467285156, 4272.2548828125), (174.98631286621094, 49485.41015625), (178.05032348632812, 2206257.75), (179.05384826660156, 663422.1875), (180.05540466308594, 18598.376953125), (193.57957458496094, 3041.570556640625), (196.06077575683594, 61344.4921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZFRDPQVYPLNIF-XVNBXDOJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000766851606056,"d":"7.67E-04"},"RZFRDPQVYPLNIF-XVNBXDOJSA-N",193553,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C10H12O4","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C10H12O4/c1-7(3-4-11)9-5-8(13-2)6-10(12)14-9/h3,5-6,11H,4H2,1-2H3/b7-3+","RZFRDPQVYPLNIF-XVNBXDOJSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},196.073558864,"Untitled","InChI=1S/C10H12O4/c1-7(3-4-11)9-5-8(13-2)6-10(12)14-9/h3,5-6,11H,4H2,1-2H3","RZFRDPQVYPLNIF-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-7(3-4-11)9-5-8(13-2)6-10(12)14-9/h3,5-6,11H,4H2,1-2H3/b7-3+","RZFRDPQVYPLNIF-XVNBXDOJSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,193553,"CHEBI:2091","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2091","No description","C10H12O4","HMDB33002","http://www.hmdb.ca/metabolites/HMDB33002",null,"InChI=1S/C10H12O4/c1-7(3-4-11)9-5-8(13-2)6-10(12)14-9/h3,5-6,11H,4H2,1-2H3/b7-3+","RZFRDPQVYPLNIF-XVNBXDOJSA-N",null,"C11115","http://www.genome.jp/dbget-bin/www_bget?C11115",{"$nulls":3},196.073558864,"Untitled","InChI=1S/C10H12O4/c1-7(3-4-11)9-5-8(13-2)6-10(12)14-9/h3,5-6,11H,4H2,1-2H3","RZFRDPQVYPLNIF-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-7(3-4-11)9-5-8(13-2)6-10(12)14-9/h3,5-6,11H,4H2,1-2H3/b7-3+","RZFRDPQVYPLNIF-XVNBXDOJSA-N",0,0,0,12097,"http://pubchem.ncbi.nlm.nih.gov/compound/12097","chebi///hmdb","5-METHYLFURFURAL///5-Methylfuran-2-carbaldehyde///5-Methyl-2-furaldehyde///620-02-0///5-Methyl furfural///5-Methyl-2-furfural///5-Methylfuran-2-al///5-Methylfurfuraldehyde///2-Formyl-5-methylfuran///2-Methyl-5-formylfuran///5-Methyl-2-furancarboxaldehyde///5-Methyl-2-furfuraldehyde///2-Furancarboxaldehyde, 5-methyl-///2-Furaldehyde, 5-methyl-///5-methyl-furfural///5-methyl-2-furancarbaldehyde///5-Methyl-2-furanaldehyde///UNII-4482BZC72D///5-methyl-furan-2-carbaldehyde///FEMA No. 2702///CCRIS 2921///CHEBI:2091///OUDFNZMQXZILJD-UHFFFAOYSA-N///EINECS 210-622-6///BRN 0106895///AI3-36591///5-MethyIfurfural///Methyl-5-furfural///alpha-Methylfurfural///5-methyl furaldehyde///ZINC00900814///PubChem9971///Furfural, 5-methyl-///ACMC-209myo///2-methylfuran-5-aldehyde///AC1L1YU9///AC1Q2MO3///SCHEMBL51606///5-methylfuran-2 carbaldehyde///KSC490M4F///W270202_ALDRICH///5-methylfuran-2-carboxaldehyde///137316_ALDRICH///QSPL 010///5-methyl-2-furancarboxyaldehyde///CHEMBL2230304///SCHEMBL11096252///66911_FLUKA///CTK3J0642///FEMA 2702",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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(152.06063842773438, 24017.640625), (152.07131958007812, 7538.9501953125), (153.05506896972656, 68221.9453125), (154.05860900878906, 17545.978515625), (156.96626281738281, 5181.14794921875), (158.03779602050781, 4685.8994140625), (164.03450012207031, 9502.1044921875), (165.0400390625, 7317.95654296875), (165.05496215820312, 6962.919921875), (165.82252502441406, 4337.4599609375), (166.0498046875, 6662.7275390625), (167.05401611328125, 21099.919921875), (168.05516052246094, 28943.115234375), (174.98611450195312, 9180.3828125), (178.05036926269531, 7520142.5), (179.05398559570312, 2282154.25), (179.07048034667969, 233727.546875), (180.0555419921875, 76666.28125), (180.07418823242188, 8783.6796875), (181.03726196289062, 21157.84375), (196.0623779296875, 264403.78125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RGHNJXZEOKUKBD-MGCNEYSASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.551448409968,"RGHNJXZEOKUKBD-MGCNEYSASA-N",106342,"CHEBI:16534///CHEBI:12931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16534///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:12931","A galactonic acid compound having D-configuration.///A galactonate compound having D-configuration.","C6H12O7","HMDB00565","http://www.hmdb.ca/metabolites/HMDB00565",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1","RGHNJXZEOKUKBD-MGCNEYSASA-N",null,"C00880","http://www.genome.jp/dbget-bin/www_bget?C00880",null,null,"D-GALACTONATE",196.058302724,"D-Galactonic acid","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1","RGHNJXZEOKUKBD-MGCNEYSASA-N",0,1,0,128869,"http://pubchem.ncbi.nlm.nih.gov/compound/128869","chebi///metacyc///hmdb","D-Galactonic acid///Galactonic acid///galactonate///D-galactonate///576-36-3///(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid///13382-27-9///AC1L2ULK///AC1Q5R2B///SCHEMBL193661///CHEBI:16534///CTK4B8815///HMDB00565///RGHNJXZEOKUKBD-MGCNEYSASA-N///ZINC5131976///AR-1I3670///AKOS015902952///AJ-53221///CA001811///CA010567///C00880///I14-1932///EF258448-BB27-433E-84F8-8891061B9358",null,106342,"CHEBI:16534///CHEBI:12931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16534///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:12931","A galactonic acid compound having D-configuration.///A galactonate compound having D-configuration.","C6H12O7","HMDB00565","http://www.hmdb.ca/metabolites/HMDB00565",null,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1","RGHNJXZEOKUKBD-MGCNEYSASA-N",null,"C00880","http://www.genome.jp/dbget-bin/www_bget?C00880",null,null,"D-GALACTONATE",196.058302724,"D-Galactonic 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(152.07106018066406, 499314.5), (153.04290771484375, 214218.328125), (153.054931640625, 2069998.875), (153.074951171875, 91376.1875), (154.04640197753906, 66032.3671875), (154.05830383300781, 551586.0), (155.04608154296875, 15277.6611328125), (155.06002807617188, 12007.986328125), (163.0269775390625, 54250.0625), (164.03468322753906, 384514.0625), (165.04237365722656, 241083.875), (166.0140380859375, 322648.34375), (166.04971313476562, 143701.921875), (167.01762390136719, 93707.796875), (167.05390930175781, 206537.3125), (168.05508422851562, 235187.46875), (169.05783081054688, 21381.4609375), (178.0498046875, 114073.265625), (178.61982727050781, 11419.9658203125), (179.05450439453125, 19934.322265625), (180.02975463867188, 240730.640625), (181.03738403320312, 597199.5625), (182.04063415527344, 152151.59375), (196.06108093261719, 4956639.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XONDRGRALZTVKD-ZMIZWQJLSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.165272739285,"XONDRGRALZTVKD-ZMIZWQJLSA-N",142504,"CHEBI:58008///CHEBI:17077","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58008///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17077","The 2-carboxy derivative of D-arabinitol.///A monocarboxylic acid anion resulting from deprotonation of the carboxy group of 2-carboxy-D-arabinitol; major species at pH 7.3.","C6H12O7",{"$nulls":3},"InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1","XONDRGRALZTVKD-ZMIZWQJLSA-N",null,"C03215","http://www.genome.jp/dbget-bin/www_bget?C03215",null,null,"2-CARBOXY-D-ARABINITOL",196.058302724,"2-Carboxy-D-arabinitol","InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)","XONDRGRALZTVKD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1","XONDRGRALZTVKD-ZMIZWQJLSA-N",0,1,0,439944,"http://pubchem.ncbi.nlm.nih.gov/compound/439944","chebi///metacyc","2-Carboxy-D-arabinitol///2-C-(hydroxymethyl)-D-ribonic acid///AC1L98D3///SCHEMBL2935030///CHEBI:17077///C03215///(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid",null,142504,"CHEBI:58008///CHEBI:17077","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58008///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17077","The 2-carboxy derivative of D-arabinitol.///A monocarboxylic acid anion resulting from deprotonation of the carboxy group of 2-carboxy-D-arabinitol; major species at pH 7.3.","C6H12O7",{"$nulls":3},"InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1","XONDRGRALZTVKD-ZMIZWQJLSA-N",null,"C03215","http://www.genome.jp/dbget-bin/www_bget?C03215",null,null,"2-CARBOXY-D-ARABINITOL",196.058302724,"2-Carboxy-D-arabinitol","InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)","XONDRGRALZTVKD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1","XONDRGRALZTVKD-ZMIZWQJLSA-N",0,1,0,439944,"http://pubchem.ncbi.nlm.nih.gov/compound/439944","chebi///metacyc","2-Carboxy-D-arabinitol///2-C-(hydroxymethyl)-D-ribonic acid///AC1L98D3///SCHEMBL2935030///CHEBI:17077///C03215///(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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(152.07106018066406, 499314.5), (153.04290771484375, 214218.328125), (153.054931640625, 2069998.875), (153.074951171875, 91376.1875), (154.04640197753906, 66032.3671875), (154.05830383300781, 551586.0), (155.04608154296875, 15277.6611328125), (155.06002807617188, 12007.986328125), (163.0269775390625, 54250.0625), (164.03468322753906, 384514.0625), (165.04237365722656, 241083.875), (166.0140380859375, 322648.34375), (166.04971313476562, 143701.921875), (167.01762390136719, 93707.796875), (167.05390930175781, 206537.3125), (168.05508422851562, 235187.46875), (169.05783081054688, 21381.4609375), (178.0498046875, 114073.265625), (178.61982727050781, 11419.9658203125), (179.05450439453125, 19934.322265625), (180.02975463867188, 240730.640625), (181.03738403320312, 597199.5625), (182.04063415527344, 152151.59375), (196.06108093261719, 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description","C11H10O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C11H10O2/c1-7-11(13-7)9-2-3-10-8(6-9)4-5-12-10/h2-7,11H,1H3","QNPBZDDBJFIHAB-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",174.06807956,"Untitled","InChI=1S/C11H10O2/c1-7-11(13-7)9-2-3-10-8(6-9)4-5-12-10/h2-7,11H,1H3","QNPBZDDBJFIHAB-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-7-11(13-7)9-2-3-10-8(6-9)4-5-12-10/h2-7,11H,1H3","QNPBZDDBJFIHAB-UHFFFAOYSA-N",0,0,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi///msmls///wikidata///metacyc///hmdb","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,173249,"CHEBI:17594","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17594","No description","C11H10O2","HMDB02434","http://www.hmdb.ca/metabolites/HMDB02434",null,"InChI=1S/C11H10O2/c1-7-11(13-7)9-2-3-10-8(6-9)4-5-12-10/h2-7,11H,1H3","QNPBZDDBJFIHAB-UHFFFAOYSA-N",null,"C00530///C15603","http://www.genome.jp/dbget-bin/www_bget?C00530///http://www.genome.jp/dbget-bin/www_bget?C15603",null,null,"HYDROQUINONE",174.06807956,"Untitled","InChI=1S/C11H10O2/c1-7-11(13-7)9-2-3-10-8(6-9)4-5-12-10/h2-7,11H,1H3","QNPBZDDBJFIHAB-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-7-11(13-7)9-2-3-10-8(6-9)4-5-12-10/h2-7,11H,1H3","QNPBZDDBJFIHAB-UHFFFAOYSA-N",0,0,0,785,"http://pubchem.ncbi.nlm.nih.gov/compound/785","chebi///msmls///wikidata///metacyc///hmdb","hydroquinone///1,4-benzenediol///Benzene-1,4-diol///1,4-Dihydroxybenzene///Quinol///123-31-9///p-Benzenediol///hydroquinol///Benzoquinol///p-Dihydroxybenzene///p-Hydroxyphenol///4-Hydroxyphenol///Eldoquin///Phiaquin///p-Dioxybenzene///p-Hydroquinone///Hydroquinole///Eldopaque///Dihydroxybenzene///Benzohydroquinone///Dihydroquinone///Idrochinone///Tecquinol///Hidroquinone///Hydrochinon///Hydrochinone///Arctuvin///Tequinol///p-Dioxobenzene///Derma-Blanch///1,4-Dihydroxy-benzol///Tenox HQ///1,4-Diidrobenzene///Melanex///beta-quinol///Diak 5///1,4-Dihydroxybenzen///Benzene, p-dihydroxy-///Usaf ek-356///1,4-Dihydroxy-benzeen///para-Dioxybenzene///para-Hydroquinone///alpha-hydroquinone///Pyrogentistic acid///HE 5///Black and White Bleaching Cream///NCI-C55834///para-Dihydroxybenzene///Idrochinone [Italian]///Hydroquinoue",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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4,4'-thiobis-///40790-04-3///4,4'-Thiodi(2-butanone)///NSC42865///5-Thianona-2,8-dione///UNII-YYI4W02CLD///2-Butanone,4'-thiobis-///YYI4W02CLD///AC1L1WA7///4,4'-Thiobis-2-butanone///2-Butanone,4,4'-thiobis-///2-Butanone, 4,4'-thiodi-///FEMA No. 3335///SCHEMBL3504701///Di(butan-3-one-1-yl) sulfide///4-(3-oxobutylthio)-2-butanone///4-(3-oxobutylsulfanyl)butan-2-one///ZINC1675676///NSC 42865///NSC-42865///ZINC01675676///4-[(3-oxobutyl)sulfanyl]butan-2-one///AKOS015897458///OR044459///OR104661///4-(3-oxidanylidenebutylsulfanyl)butan-2-one///FT-0653561///ST51053470///A825288///I09-0146",null,15568,"CHEBI:27810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810","A  benzenediol that is benzene dihydroxylated at positions 1 and 3.","C8H14O2S","HMDB37155","http://www.hmdb.ca/metabolites/HMDB37155",null,"InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3","CIBUHUTVSRPCRO-UHFFFAOYSA-N",null,"C01751","http://www.genome.jp/dbget-bin/www_bget?C01751",null,null,"CPD-623",174.071450688,"4,4'-Thiobis(2-butanone)","InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3","CIBUHUTVSRPCRO-UHFFFAOYSA-N","InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3","CIBUHUTVSRPCRO-UHFFFAOYSA-N",0,1,0,61989,"http://pubchem.ncbi.nlm.nih.gov/compound/61989","hmdb","4,4'-Thiobis(2-butanone)///2-Butanone, 4,4'-thiobis-///40790-04-3///4,4'-Thiodi(2-butanone)///NSC42865///5-Thianona-2,8-dione///UNII-YYI4W02CLD///2-Butanone,4'-thiobis-///YYI4W02CLD///AC1L1WA7///4,4'-Thiobis-2-butanone///2-Butanone,4,4'-thiobis-///2-Butanone, 4,4'-thiodi-///FEMA No. 3335///SCHEMBL3504701///Di(butan-3-one-1-yl) sulfide///4-(3-oxobutylthio)-2-butanone///4-(3-oxobutylsulfanyl)butan-2-one///ZINC1675676///NSC 42865///NSC-42865///ZINC01675676///4-[(3-oxobutyl)sulfanyl]butan-2-one///AKOS015897458///OR044459///OR104661///4-(3-oxidanylidenebutylsulfanyl)butan-2-one///FT-0653561///ST51053470///A825288///I09-0146",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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7-position.","C10H10N2O",{"$nulls":3},"InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2","LENAVORGWBTPJR-UHFFFAOYSA-N",{"$nulls":6},174.07931294,"(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE","InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2","LENAVORGWBTPJR-UHFFFAOYSA-N","InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2","LENAVORGWBTPJR-UHFFFAOYSA-N",0,1,0,11332763,"http://pubchem.ncbi.nlm.nih.gov/compound/11332763","chebi","(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE///CHEMBL178090///CHEBI:41804///(5-Pyridin-3-yl-2-furyl)methylamine///(5-pyridin-3-ylfuran-2-yl)methanamine///[5-(pyridin-3-yl)furan-2-yl]methanamine///1-(5-pyridin-3-ylfuran-2-yl)methanamine///GTPL8754///SCHEMBL1791769///BDBM12345///DNC004861///ZINC13607134///nicotine 3-heteroaromatic analogue 2a///AKOS022808436///DB07621///2-Furanmethanamine, 5-(3-pyridinyl)-///compound 39a [PMID: 15634016]///D3G///HE012522///US8609708, 2///US8609708, 47///F2167-0893///837376-48-4",null,66833,"CHEBI:41804","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41804","A monounsaturated oxo fatty acid comprising 3-oxooct-6-enoic acid having a methyl substituent at the 7-position.","C10H10N2O",{"$nulls":3},"InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2","LENAVORGWBTPJR-UHFFFAOYSA-N",{"$nulls":6},174.07931294,"(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE","InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2","LENAVORGWBTPJR-UHFFFAOYSA-N","InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2","LENAVORGWBTPJR-UHFFFAOYSA-N",0,1,0,11332763,"http://pubchem.ncbi.nlm.nih.gov/compound/11332763","chebi","(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE///CHEMBL178090///CHEBI:41804///(5-Pyridin-3-yl-2-furyl)methylamine///(5-pyridin-3-ylfuran-2-yl)methanamine///[5-(pyridin-3-yl)furan-2-yl]methanamine///1-(5-pyridin-3-ylfuran-2-yl)methanamine///GTPL8754///SCHEMBL1791769///BDBM12345///DNC004861///ZINC13607134///nicotine 3-heteroaromatic analogue 2a///AKOS022808436///DB07621///2-Furanmethanamine, 5-(3-pyridinyl)-///compound 39a [PMID: 15634016]///D3G///HE012522///US8609708, 2///US8609708, 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1-oxide","InChI=1S/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8H","OFEFUDKSXOZQFL-UHFFFAOYSA-N","InChI=1S/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8H","OFEFUDKSXOZQFL-UHFFFAOYSA-N",0,1,0,428955,"http://pubchem.ncbi.nlm.nih.gov/compound/428955","metacyc","1,10-phenanthroline 1-oxide///1,10-phenanthroline, 1-oxide///1-oxido-1,10-phenanthrolin-1-ium///1891-19-6///AC1L8MKM///1,10-phenanthroline n-oxide///[1,10]phenanthroline-N-oxide///SCHEMBL1681010///CTK0E1840///OFEFUDKSXOZQFL-UHFFFAOYSA-N///1-oxido-[1,10]phenanthrolin-1-ium///QC-4693///PL014074///1,10-PHENANTHROLIN-1-IUM-1-OLATE///InChI=1/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8",null,86554,null,null,"No description","C12H8N2O",{"$nulls":3},"InChI=1S/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8H","OFEFUDKSXOZQFL-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1609",196.063662876,"1,10-phenanthroline 1-oxide","InChI=1S/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8H","OFEFUDKSXOZQFL-UHFFFAOYSA-N","InChI=1S/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8H","OFEFUDKSXOZQFL-UHFFFAOYSA-N",0,1,0,428955,"http://pubchem.ncbi.nlm.nih.gov/compound/428955","metacyc","1,10-phenanthroline 1-oxide///1,10-phenanthroline, 1-oxide///1-oxido-1,10-phenanthrolin-1-ium///1891-19-6///AC1L8MKM///1,10-phenanthroline n-oxide///[1,10]phenanthroline-N-oxide///SCHEMBL1681010///CTK0E1840///OFEFUDKSXOZQFL-UHFFFAOYSA-N///1-oxido-[1,10]phenanthrolin-1-ium///QC-4693///PL014074///1,10-PHENANTHROLIN-1-IUM-1-OLATE///InChI=1/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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[197,2.7667477,15571143,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.398200988769531, 19213.52734375), (51.936698913574219, 11782.7451171875), (54.244220733642578, 24289.1015625), (65.006195068359375, 11798.8701171875), (73.029182434082031, 61951.19921875), (94.065742492675781, 12374.0263671875), (95.049827575683594, 204533.71875), (95.060905456542969, 22893.9765625), (102.72981262207031, 12889.126953125), (102.99618530273438, 12112.736328125), (105.03408813476562, 12008.8818359375), (107.03701019287109, 18228.681640625), (109.28118133544922, 10816.56640625), (110.07168579101562, 21292.609375), (122.06035614013672, 325198.96875), (123.04421997070312, 49640.6796875), (123.06374359130859, 78488.7421875), (125.06035614013672, 86034.9921875), (128.18089294433594, 14000.87890625), (135.03179931640625, 226587.15625), (136.03550720214844, 22824.0), (137.04708862304688, 75857.484375), (138.52949523925781, 10825.978515625), (140.07032775878906, 81554.359375), (140.33158874511719, 11643.2158203125), (141.05447387695312, 62295.16015625), (141.0732421875, 14357.578125), (146.03163146972656, 20287.298828125), (150.05520629882812, 4784832.0), (151.03895568847656, 114389.0), (151.05873107910156, 1237697.875), (152.06036376953125, 22657.240234375), (152.08245849609375, 16272.7666015625), (153.05517578125, 84709.6328125), (159.06765747070312, 13890.966796875), (164.67970275878906, 12058.9345703125), (168.05410766601562, 15220.7802734375), (178.05010986328125, 6820779.5), (179.05355834960938, 2206943.25), (179.069091796875, 78428.1953125), (180.05528259277344, 105166.9609375), (181.03642272949219, 19475.123046875), (196.06207275390625, 281584.9375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FANBESOFXBDQSH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000576933485519,"FANBESOFXBDQSH-UHFFFAOYSA-N",26882,"CHEBI:65126","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65126","Hydroxyallysine in which the configuration at the alpha-carbon is L and that at C-5 is R.","C8H14O4","HMDB02023","http://www.hmdb.ca/metabolites/HMDB02023",null,"InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)","FANBESOFXBDQSH-UHFFFAOYSA-N",{"$nulls":3},"LMFA01170104","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01170104",null,174.089208928,"Ethyladipic acid","InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)","FANBESOFXBDQSH-UHFFFAOYSA-N","InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)","FANBESOFXBDQSH-UHFFFAOYSA-N",0,1,0,152459,"http://pubchem.ncbi.nlm.nih.gov/compound/152459","lipidmaps///hmdb","Ethyladipic acid///2-Ethyladipic acid///2-ethylhexanedioic acid///2-ethyl-hexanedioic acid///22935-13-3///Ethyladipate///2-Ethyladipate///2-Ethylhexanedioicacid///Hexanedioic acid,2-ethyl-///1,4-hexanedicarboxylic acid///Hexanedioic acid, 2-ethyl-///SCHEMBL516282///AC1L48E9///CTK4F0500///HMDB02023///LMFA01170104///AKOS006272609///LP025810",null,26882,"CHEBI:65126","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65126","Hydroxyallysine in which the configuration at the alpha-carbon is L and that at C-5 is R.","C8H14O4","HMDB02023","http://www.hmdb.ca/metabolites/HMDB02023",null,"InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)","FANBESOFXBDQSH-UHFFFAOYSA-N",{"$nulls":3},"LMFA01170104","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01170104",null,174.089208928,"Ethyladipic acid","InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)","FANBESOFXBDQSH-UHFFFAOYSA-N","InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)","FANBESOFXBDQSH-UHFFFAOYSA-N",0,1,0,152459,"http://pubchem.ncbi.nlm.nih.gov/compound/152459","lipidmaps///hmdb","Ethyladipic acid///2-Ethyladipic acid///2-ethylhexanedioic acid///2-ethyl-hexanedioic acid///22935-13-3///Ethyladipate///2-Ethyladipate///2-Ethylhexanedioicacid///Hexanedioic acid,2-ethyl-///1,4-hexanedicarboxylic acid///Hexanedioic acid, 2-ethyl-///SCHEMBL516282///AC1L48E9///CTK4F0500///HMDB02023///LMFA01170104///AKOS006272609///LP025810",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
[197,2.8915592,46128120,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.0347900390625, 3438.103759765625), (65.039382934570312, 11904.9384765625), (66.042701721191406, 2604.47216796875), (67.054702758789062, 4433.3681640625), (67.094505310058594, 2862.76953125), (67.863311767578125, 2788.68408203125), (69.070671081542969, 7584.81787109375), (69.259780883789062, 2913.82763671875), (69.625564575195312, 2949.271484375), (70.132240295410156, 2756.915771484375), (72.0816650390625, 3383.763916015625), (72.937889099121094, 6623.5087890625), (73.029220581054688, 5381.556640625), (73.290618896484375, 3173.442626953125), (79.018470764160156, 3461.274169921875), (80.050224304199219, 7500.1064453125), (81.057998657226562, 5927.01953125), (92.050010681152344, 7127.947265625), (94.065444946289062, 4893.9326171875), (94.369178771972656, 3191.37158203125), (94.625778198242188, 3495.26025390625), (95.013397216796875, 6938.25732421875), (95.049819946289062, 40832.40234375), (95.0611572265625, 4906.73779296875), (98.975761413574219, 3847.192138671875), (102.94898986816406, 4166.724609375), (107.03679656982422, 6105.57470703125), (108.04463958740234, 17968.94140625), (109.05288696289062, 22698.498046875), (110.03663635253906, 78699.8125), (110.06046295166016, 6216.5712890625), (110.07160949707031, 14087.9609375), (111.03842163085938, 3867.548583984375), (111.04490661621094, 7026.62890625), (111.06381225585938, 4518.75244140625), (112.96682739257812, 3639.08154296875), (113.96395111083984, 31351.5546875), (115.96439361572266, 14703.3369140625), (122.060302734375, 52986.03515625), (123.04446411132812, 35037.6484375), (123.06368255615234, 17814.546875), (124.04799652099609, 4669.455078125), (124.07595825195312, 20058.919921875), (125.06003570556641, 205322.453125), (126.056396484375, 2788.013671875), (126.06359100341797, 39152.41015625), (126.95559692382812, 13882.6484375), (131.97441101074219, 5007.31005859375), (133.95042419433594, 5664.21875), (135.03178405761719, 51127.0625), (136.03961181640625, 188298.90625), (137.04751586914062, 405647.59375), (138.05067443847656, 93937.1640625), (139.06315612792969, 5685.56884765625), (140.03463745117188, 4747.26416015625), (140.07040405273438, 15147.205078125), (141.05464172363281, 5506.9033203125), (142.12236022949219, 3231.971435546875), (144.96626281738281, 7676.93505859375), (150.05516052246094, 768591.1875), (151.02642822265625, 18432.921875), (151.0390625, 29516.322265625), (151.05862426757812, 190977.0625), (152.06089782714844, 6742.24560546875), (152.07086181640625, 107429.5234375), (153.04330444335938, 26034.32421875), (153.05474853515625, 625167.375), (153.07237243652344, 29312.958984375), (154.05815124511719, 160207.53125), (155.05879211425781, 3555.88427734375), (164.03433227539062, 128395.2421875), (165.04151916503906, 65105.69921875), (166.01397705078125, 17878.603515625), (166.0478515625, 19120.859375), (167.05448913574219, 3798.8291015625), (168.0545654296875, 7387.3505859375), (168.06710815429688, 6042.951171875), (172.97714233398438, 6129.82421875), (174.98500061035156, 15226.3876953125), (178.05010986328125, 1077813.5), (179.05357360839844, 380638.84375), (180.02928161621094, 17787.455078125), (180.05531311035156, 13090.3076171875), (181.037109375, 160603.75), (182.04072570800781, 41801.2734375), (196.06083679199219, 1959656.375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FAMRKDQNMBBFBR-BQYQJAHWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00012594270223,"FAMRKDQNMBBFBR-BQYQJAHWSA-N",26913,"CHEBI:86399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86399","A member of the class of hydroxycyclohexanones that is 4-hydroxycyclohexanone carrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the 4R,6R-diastereomer).","C6H10N2O4",{"$nulls":3},"InChI=1S/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3/b8-7+","FAMRKDQNMBBFBR-BQYQJAHWSA-N",{"$nulls":6},174.0640568,"Diethyl azodicarboxylate","InChI=1S/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3","FAMRKDQNMBBFBR-UHFFFAOYSA-N","InChI=1S/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3/b8-7+","FAMRKDQNMBBFBR-BQYQJAHWSA-N",0,1,0,5462977,"http://pubchem.ncbi.nlm.nih.gov/compound/5462977","wikidata","Diethyl azodicarboxylate///1972-28-7///Diethoxycarbonyldiazene///azodicarboxylic acid diethyl ester///Diethyl azodiformate///Ethyl azodicarboxylate///UNII-D31B4839S8///DEAD///diethyl (E)-diazene-1,2-dicarboxylate///ethyl (NE)-N-ethoxycarbonyliminocarbamate///Diethylazodicarboxylate///Diethyl 1,2-diazenedicarboxylate///FAMRKDQNMBBFBR-BQYQJAHWSA-N///NSC-3474///NSC679015///Diazenedicarboxylic acid, diethyl ester///Diethyl azidoformate///Diethyl azo diformate///(E)-ethoxy-N-[(ethoxycarbonyl)imino]formamide///AC1NUX2H///AC1Q5JWG///Diethyl diazenedicarboxylate///1,2-Ethoxycarbonyl diazene///Azodiformic acid diethyl ester///Diethyl azodicarboxylate [MI]///AC1Q31R7///SCHEMBL9077780///1,2-Bis(ethoxycarbonyl) diazene///BB_SC-6598///Diethyl azodicarboxylate, E-isomer///EBD36040///Formic acid, azodi-, diethyl ester///AR-1I4294///BBL011359///MFCD00009103///STL146451///AKOS005259924///AKOS025311417///D31B4839S8///RP23618///N-[(ethoxycarbonyl)imino]ethoxyformamide///Azodicarboxylic acid diethyl ester; DEAD///Diethyl (E)-1,2-diazenedicarboxylate #///AK-50610///BC200608///BR-50610///L997///AB0014999///TC-030131///TL8001614///A0705///FT-0082465///FT-0600797///EN300-24470///M-2735///1,2-Diazenedicarboxylic acid 1,2-diethyl ester///(E)-N-ethoxycarbonylimino-carbamic acid ethyl ester///I14-1397///J-640308///F0001-0701///4143-61-7",null,26913,"CHEBI:86399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86399","A member of the class of hydroxycyclohexanones that is 4-hydroxycyclohexanone carrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the 4R,6R-diastereomer).","C6H10N2O4",{"$nulls":3},"InChI=1S/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3/b8-7+","FAMRKDQNMBBFBR-BQYQJAHWSA-N",{"$nulls":6},174.0640568,"Diethyl azodicarboxylate","InChI=1S/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3","FAMRKDQNMBBFBR-UHFFFAOYSA-N","InChI=1S/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3/b8-7+","FAMRKDQNMBBFBR-BQYQJAHWSA-N",0,1,0,5462977,"http://pubchem.ncbi.nlm.nih.gov/compound/5462977","wikidata","Diethyl azodicarboxylate///1972-28-7///Diethoxycarbonyldiazene///azodicarboxylic acid diethyl ester///Diethyl azodiformate///Ethyl azodicarboxylate///UNII-D31B4839S8///DEAD///diethyl (E)-diazene-1,2-dicarboxylate///ethyl (NE)-N-ethoxycarbonyliminocarbamate///Diethylazodicarboxylate///Diethyl 1,2-diazenedicarboxylate///FAMRKDQNMBBFBR-BQYQJAHWSA-N///NSC-3474///NSC679015///Diazenedicarboxylic acid, diethyl ester///Diethyl azidoformate///Diethyl azo diformate///(E)-ethoxy-N-[(ethoxycarbonyl)imino]formamide///AC1NUX2H///AC1Q5JWG///Diethyl diazenedicarboxylate///1,2-Ethoxycarbonyl diazene///Azodiformic acid diethyl ester///Diethyl azodicarboxylate [MI]///AC1Q31R7///SCHEMBL9077780///1,2-Bis(ethoxycarbonyl) diazene///BB_SC-6598///Diethyl azodicarboxylate, E-isomer///EBD36040///Formic acid, azodi-, diethyl ester///AR-1I4294///BBL011359///MFCD00009103///STL146451///AKOS005259924///AKOS025311417///D31B4839S8///RP23618///N-[(ethoxycarbonyl)imino]ethoxyformamide///Azodicarboxylic acid diethyl ester; DEAD///Diethyl (E)-1,2-diazenedicarboxylate #///AK-50610///BC200608///BR-50610///L997///AB0014999///TC-030131///TL8001614///A0705///FT-0082465///FT-0600797///EN300-24470///M-2735///1,2-Diazenedicarboxylic acid 1,2-diethyl ester///(E)-N-ethoxycarbonylimino-carbamic acid ethyl ester///I14-1397///J-640308///F0001-0701///4143-61-7",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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(54.034793853759766, 5992.896484375), (56.175804138183594, 11607.9921875), (56.329334259033203, 11632.6787109375), (65.039451599121094, 53692.4375), (67.055511474609375, 7357.16650390625), (67.516990661621094, 5821.8486328125), (79.055145263671875, 9292.98046875), (80.050117492675781, 47525.1796875), (81.058372497558594, 14112.9560546875), (82.042160034179688, 13207.69140625), (92.050048828125, 47582.57421875), (93.03448486328125, 26190.833984375), (93.058174133300781, 14875.6474609375), (94.066192626953125, 15945.806640625), (95.013885498046875, 44766.9609375), (95.050048828125, 46514.4453125), (96.053886413574219, 7066.48046875), (107.03742980957031, 10415.7412109375), (108.04518890380859, 57700.109375), (109.05310821533203, 89338.96875), (110.03668975830078, 295131.9375), (110.06135559082031, 14395.63671875), (110.76747131347656, 7585.67431640625), (111.03911590576172, 16156.056640625), (111.04540252685547, 29441.787109375), (111.19322967529297, 8166.4208984375), (113.71372222900391, 6789.125), (113.96441650390625, 46797.21875), (115.96501922607422, 12102.029296875), (122.06033325195312, 56781.046875), (123.04465484619141, 66258.953125), (123.064453125, 9926.3056640625), (124.04778289794922, 7883.3984375), (124.0762939453125, 86584.515625), (125.06005859375, 805408.8125), (125.07939910888672, 28754.462890625), (126.06341552734375, 156468.46875), (126.95587158203125, 9617.548828125), (135.03215026855469, 9180.2744140625), (136.03953552246094, 779556.6875), (137.04753112792969, 1554408.0), (138.05067443847656, 318542.90625), (140.07037353515625, 24338.89453125), (144.96676635742188, 9580.6357421875), (146.03240966796875, 13246.23828125), (150.01828002929688, 14724.2001953125), (150.05511474609375, 147009.359375), (151.02662658691406, 53620.03125), (151.05912780761719, 33394.5703125), (152.03509521484375, 9743.6376953125), (152.07078552246094, 512022.34375), (153.05479431152344, 2694125.25), (153.07249450683594, 120215.1953125), (153.74955749511719, 9320.4228515625), (154.05821228027344, 719946.3125), (155.05996704101562, 36659.14453125), (163.02665710449219, 15218.8427734375), (164.03436279296875, 532772.625), (165.04161071777344, 264384.34375), (166.01364135742188, 72334.7265625), (166.05014038085938, 75418.0703125), (167.05375671386719, 127015.671875), (168.05465698242188, 181763.6875), (169.05706787109375, 14011.458984375), (172.9769287109375, 7085.53173828125), (174.98446655273438, 8988.3369140625), (178.04908752441406, 170357.171875), (179.05259704589844, 65072.26953125), (180.02955627441406, 73367.71875), (181.03715515136719, 559452.1875), (182.04063415527344, 116210.046875), (196.06072998046875, 6952729.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RGHNJXZEOKUKBD-MQWZILJXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.258542397576,"RGHNJXZEOKUKBD-MQWZILJXSA-N",106392,"CHEBI:59078","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59078","An isoeugenol derivative carrying a 5-methyl substituent.","C6H12O7",{"$nulls":3},"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3?,4+,5+/m1/s1","RGHNJXZEOKUKBD-MQWZILJXSA-N",{"$nulls":6},196.058302724,"Polymethylpentene","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3?,4+,5+/m1/s1","RGHNJXZEOKUKBD-MQWZILJXSA-N",0,1,0,73427323,"http://pubchem.ncbi.nlm.nih.gov/compound/73427323","wikidata","CHEBI:59078///Epitope ID:122692",null,106392,"CHEBI:59078","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59078","An isoeugenol derivative carrying a 5-methyl substituent.","C6H12O7",{"$nulls":3},"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3?,4+,5+/m1/s1","RGHNJXZEOKUKBD-MQWZILJXSA-N",{"$nulls":6},196.058302724,"Polymethylpentene","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)","RGHNJXZEOKUKBD-UHFFFAOYSA-N","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3?,4+,5+/m1/s1","RGHNJXZEOKUKBD-MQWZILJXSA-N",0,1,0,73427323,"http://pubchem.ncbi.nlm.nih.gov/compound/73427323","wikidata","CHEBI:59078///Epitope ID:122692",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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(113.71372222900391, 6789.125), (113.96441650390625, 46797.21875), (115.96501922607422, 12102.029296875), (122.06033325195312, 56781.046875), (123.04465484619141, 66258.953125), (123.064453125, 9926.3056640625), (124.04778289794922, 7883.3984375), (124.0762939453125, 86584.515625), (125.06005859375, 805408.8125), (125.07939910888672, 28754.462890625), (126.06341552734375, 156468.46875), (126.95587158203125, 9617.548828125), (135.03215026855469, 9180.2744140625), (136.03953552246094, 779556.6875), (137.04753112792969, 1554408.0), (138.05067443847656, 318542.90625), (140.07037353515625, 24338.89453125), (144.96676635742188, 9580.6357421875), (146.03240966796875, 13246.23828125), (150.01828002929688, 14724.2001953125), (150.05511474609375, 147009.359375), (151.02662658691406, 53620.03125), (151.05912780761719, 33394.5703125), (152.03509521484375, 9743.6376953125), (152.07078552246094, 512022.34375), (153.05479431152344, 2694125.25), (153.07249450683594, 120215.1953125), (153.74955749511719, 9320.4228515625), (154.05821228027344, 719946.3125), (155.05996704101562, 36659.14453125), (163.02665710449219, 15218.8427734375), (164.03436279296875, 532772.625), (165.04161071777344, 264384.34375), (166.01364135742188, 72334.7265625), (166.05014038085938, 75418.0703125), (167.05375671386719, 127015.671875), (168.05465698242188, 181763.6875), (169.05706787109375, 14011.458984375), (172.9769287109375, 7085.53173828125), (174.98446655273438, 8988.3369140625), (178.04908752441406, 170357.171875), (179.05259704589844, 65072.26953125), (180.02955627441406, 73367.71875), (181.03715515136719, 559452.1875), (182.04063415527344, 116210.046875), (196.06072998046875, 6952729.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XZFMJVJDSYRWDQ-AWFVSMACSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.89208822986E-5,"d":"1.89E-05"},"XZFMJVJDSYRWDQ-AWFVSMACSA-N",145213,"CHEBI:40139","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40139",null,"C6H10N2O4",{"$nulls":3},"InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1","XZFMJVJDSYRWDQ-AWFVSMACSA-N",null,"C17782","http://www.genome.jp/dbget-bin/www_bget?C17782",{"$nulls":3},174.0640568,"(2R,4R)-APDC","InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)","XZFMJVJDSYRWDQ-UHFFFAOYSA-N","InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1","XZFMJVJDSYRWDQ-AWFVSMACSA-N",0,1,0,5310984,"http://pubchem.ncbi.nlm.nih.gov/compound/5310984","chebi","(2R,4R)-APDC///(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid///169209-63-6///2R,4R-APDC///CHEMBL40086///CHEBI:40139///SBB067830///(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylate///52A///4-amino-2,4-pyrrolidinedicarboxylic acid///AC1Q4UAD///2R, 4R-APDC///SCHEMBL158843///(2R,3R)-APDC///GTPL1392///CTK0E5090///BDBM50052398///DNC000006///DNC000054///MFCD16875409///ZINC32628523///AKOS015854214///AKOS015916056///NCGC00025040-02///AJ-85443///AK-59960///LY314593///SC-48823///TC-065564///FT-0657127///EN300-88063///19219-EP2275414A1///19219-EP2289868A1///19219-EP2295437A1///19219-EP2298775A1///19219-EP2314576A1///A811069///(2R,4R)-4-azanylpyrrolidine-2,4-dicarboxylic acid///I14-5237///2,4-Pyrrolidinedicarboxylicacid,4-amino-,(2R-trans)-///2,4-Pyrrolidinedicarboxylic acid, 4-amino-, (2R,4R)-///171336-81-5",null,145213,"CHEBI:40139","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40139",null,"C6H10N2O4",{"$nulls":3},"InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1","XZFMJVJDSYRWDQ-AWFVSMACSA-N",null,"C17782","http://www.genome.jp/dbget-bin/www_bget?C17782",{"$nulls":3},174.0640568,"(2R,4R)-APDC","InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)","XZFMJVJDSYRWDQ-UHFFFAOYSA-N","InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1","XZFMJVJDSYRWDQ-AWFVSMACSA-N",0,1,0,5310984,"http://pubchem.ncbi.nlm.nih.gov/compound/5310984","chebi","(2R,4R)-APDC///(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid///169209-63-6///2R,4R-APDC///CHEMBL40086///CHEBI:40139///SBB067830///(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylate///52A///4-amino-2,4-pyrrolidinedicarboxylic acid///AC1Q4UAD///2R, 4R-APDC///SCHEMBL158843///(2R,3R)-APDC///GTPL1392///CTK0E5090///BDBM50052398///DNC000006///DNC000054///MFCD16875409///ZINC32628523///AKOS015854214///AKOS015916056///NCGC00025040-02///AJ-85443///AK-59960///LY314593///SC-48823///TC-065564///FT-0657127///EN300-88063///19219-EP2275414A1///19219-EP2289868A1///19219-EP2295437A1///19219-EP2298775A1///19219-EP2314576A1///A811069///(2R,4R)-4-azanylpyrrolidine-2,4-dicarboxylic acid///I14-5237///2,4-Pyrrolidinedicarboxylicacid,4-amino-,(2R-trans)-///2,4-Pyrrolidinedicarboxylic acid, 4-amino-, (2R,4R)-///171336-81-5",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3.","C7H8N4O3","HMDB01857","http://www.hmdb.ca/metabolites/HMDB01857",null,"InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","OTSBKHHWSQYEHK-UHFFFAOYSA-N",{"$nulls":5},"CPD-14118",196.059640116,"1,3-Dimethyluric acid","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","OTSBKHHWSQYEHK-UHFFFAOYSA-N",0,1,0,70346,"http://pubchem.ncbi.nlm.nih.gov/compound/70346","chebi///metacyc///hmdb","1,3-Dimethyluric acid///Oxytheophylline///944-73-0///Ba 2751///1,3-Dimethyl-2,6,8-trihydroxypurine///UNII-C222JTI9I3///Uric acid, 1,3-dimethyl-///MLS002695335///1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-///CHEBI:68447///EINECS 213-410-1///1,3-diMethyl-1H-purine-2,6,8(3H,7H,9H)-trione///NSC 95854///BRN 0193698///7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione///1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione///Uric acid, 1,3-dimethyl- (6CI,7CI,8CI)///1,3-dimethyl-7,9-dihydropurine-2,6,8-trione///1,3-Dimethyl-7,9-dihydro-3H-purine-2,6,8-trione///Uric acid,3-dimethyl-///AC1L2DVY///CHEMBL795///NCIOpen2_001690///Oprea1_454522///D2889_SIGMA///SCHEMBL438597///245097_ALDRICH///C222JTI9I3///CTK2H4888///HMDB01857///OTSBKHHWSQYEHK-UHFFFAOYSA-N///NSC95854///Uric acid, 1,3-dimethyl- (VAN)///MFCD00009740///NSC-95854///1,3-DIMETHYLURIC ACID,99%///AKOS000296800///AKOS015913314///ZINC100043983///MCULE-5394127120///VZ20597///NCGC00246904-01///AK307777///HE042284///HE173938///SMR001561241///DB-079903///LS-127189///Uric acid, 1,3-dimethyl- (VAN) (8CI)///ST50298842",null,90204,"CHEBI:68447","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68447","An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3.","C7H8N4O3","HMDB01857","http://www.hmdb.ca/metabolites/HMDB01857",null,"InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","OTSBKHHWSQYEHK-UHFFFAOYSA-N",{"$nulls":5},"CPD-14118",196.059640116,"1,3-Dimethyluric acid","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","OTSBKHHWSQYEHK-UHFFFAOYSA-N","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","OTSBKHHWSQYEHK-UHFFFAOYSA-N",0,1,0,70346,"http://pubchem.ncbi.nlm.nih.gov/compound/70346","chebi///metacyc///hmdb","1,3-Dimethyluric acid///Oxytheophylline///944-73-0///Ba 2751///1,3-Dimethyl-2,6,8-trihydroxypurine///UNII-C222JTI9I3///Uric acid, 1,3-dimethyl-///MLS002695335///1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-///CHEBI:68447///EINECS 213-410-1///1,3-diMethyl-1H-purine-2,6,8(3H,7H,9H)-trione///NSC 95854///BRN 0193698///7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione///1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione///Uric acid, 1,3-dimethyl- (6CI,7CI,8CI)///1,3-dimethyl-7,9-dihydropurine-2,6,8-trione///1,3-Dimethyl-7,9-dihydro-3H-purine-2,6,8-trione///Uric acid,3-dimethyl-///AC1L2DVY///CHEMBL795///NCIOpen2_001690///Oprea1_454522///D2889_SIGMA///SCHEMBL438597///245097_ALDRICH///C222JTI9I3///CTK2H4888///HMDB01857///OTSBKHHWSQYEHK-UHFFFAOYSA-N///NSC95854///Uric acid, 1,3-dimethyl- (VAN)///MFCD00009740///NSC-95854///1,3-DIMETHYLURIC ACID,99%///AKOS000296800///AKOS015913314///ZINC100043983///MCULE-5394127120///VZ20597///NCGC00246904-01///AK307777///HE042284///HE173938///SMR001561241///DB-079903///LS-127189///Uric acid, 1,3-dimethyl- (VAN) (8CI)///ST50298842",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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0.00054857990946]",0.000732390250821,"MXAXVWCKFBLVSU-UHFFFAOYSA-N",78038,"CHEBI:31041","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31041",null,"C11H10O2","HMDB59894///HMDB59817","http://www.hmdb.ca/metabolites/HMDB59894///http://www.hmdb.ca/metabolites/HMDB59817",null,"InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3","MXAXVWCKFBLVSU-UHFFFAOYSA-N",null,"C12344","http://www.genome.jp/dbget-bin/www_bget?C12344",null,null,"CPD-11688",174.06807956,"1,8-Dihydroxy-3-methylnaphthalene","InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3","MXAXVWCKFBLVSU-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3","MXAXVWCKFBLVSU-UHFFFAOYSA-N",0,1,0,443778,"http://pubchem.ncbi.nlm.nih.gov/compound/443778","chebi///metacyc","1,8-Dihydroxy-3-methylnaphthalene///3-methylnaphthalene-1,8-diol///AC1L9F69///C12344///SureCN12800170///3-Methyl-1,8-naphthalenediol///SCHEMBL12800170///CHEBI:31041///CPD-11688///naphthylisoquinoline alkaloid precursor",null,78038,"CHEBI:31041","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31041",null,"C11H10O2","HMDB59894///HMDB59817","http://www.hmdb.ca/metabolites/HMDB59894///http://www.hmdb.ca/metabolites/HMDB59817",null,"InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3","MXAXVWCKFBLVSU-UHFFFAOYSA-N",null,"C12344","http://www.genome.jp/dbget-bin/www_bget?C12344",null,null,"CPD-11688",174.06807956,"1,8-Dihydroxy-3-methylnaphthalene","InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3","MXAXVWCKFBLVSU-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3","MXAXVWCKFBLVSU-UHFFFAOYSA-N",0,1,0,443778,"http://pubchem.ncbi.nlm.nih.gov/compound/443778","chebi///metacyc","1,8-Dihydroxy-3-methylnaphthalene///3-methylnaphthalene-1,8-diol///AC1L9F69///C12344///SureCN12800170///3-Methyl-1,8-naphthalenediol///SCHEMBL12800170///CHEBI:31041///CPD-11688///naphthylisoquinoline alkaloid precursor",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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5-fluoro-///SMR000037735///Spectrum_001495///PubChem1683///SpecPlus_000678///Spectrum2_001469///Spectrum3_001043///Spectrum4_001182///Spectrum5_001733///ACMC-209j9k///AC1L1CB9///AC1Q4NE3///AC1Q73TI///AC1Q73TJ///cid_1820///Lopac-265128///Lopac0_000071///Oprea1_012690///5-F-ICA///BSPBio_002566///KBioGR_001843///KBioSS_001975///KSC224O4B///MLS000069465///MLS000080089///MLS001201811///DivK1c_006774///SCHEMBL209759///SPECTRUM1502092///SPBio_001397///265128_ALDRICH///2-Carboxy-5-fluoro-1H-indole///STOCK2S-97017///CTK1C4740///KBio1_001718///KBio2_001975///KBio2_004543///KBio2_007111///KBio3_001786///TIMTEC-BB SBB010058///ZINC83028///AKOS JY2082860///OTAVA-BB 1056235///5-fluoro 2 indole carboxylic acid",null,137270,"CHEBI:111276","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:111276",null,"C9H6FNO2",{"$nulls":3},"InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)","WTXBRZCVLDTWLP-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030445","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030445",null,179.038256652,"5-Fluoroindole-2-carboxylic acid","InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)","WTXBRZCVLDTWLP-UHFFFAOYSA-N","InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)","WTXBRZCVLDTWLP-UHFFFAOYSA-N",0,1,0,1820,"http://pubchem.ncbi.nlm.nih.gov/compound/1820","chebi","5-Fluoroindole-2-carboxylic acid///399-76-8///5-Fluoro-1H-indole-2-carboxylic acid///2-Carboxy-5-fluoroindole///CHEMBL23507///WTXBRZCVLDTWLP-UHFFFAOYSA-N///1H-Indole-2-carboxylic acid, 5-fluoro-///SMR000037735///Spectrum_001495///PubChem1683///SpecPlus_000678///Spectrum2_001469///Spectrum3_001043///Spectrum4_001182///Spectrum5_001733///ACMC-209j9k///AC1L1CB9///AC1Q4NE3///AC1Q73TI///AC1Q73TJ///cid_1820///Lopac-265128///Lopac0_000071///Oprea1_012690///5-F-ICA///BSPBio_002566///KBioGR_001843///KBioSS_001975///KSC224O4B///MLS000069465///MLS000080089///MLS001201811///DivK1c_006774///SCHEMBL209759///SPECTRUM1502092///SPBio_001397///265128_ALDRICH///2-Carboxy-5-fluoro-1H-indole///STOCK2S-97017///CTK1C4740///KBio1_001718///KBio2_001975///KBio2_004543///KBio2_007111///KBio3_001786///TIMTEC-BB SBB010058///ZINC83028///AKOS JY2082860///OTAVA-BB 1056235///5-fluoro 2 indole carboxylic acid",null,9155,"D","GenotypeAN2",1077215.34814,333601.152744,3.22905163629,0.0232303302291,"197.0600@3.82",0.199334263783,3.82]
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description","C15H16N2","HMDB02043","http://www.hmdb.ca/metabolites/HMDB02043",null,"InChI=1S/C15H16N2/c1-11(2)3-4-12-5-6-14-13(7-8-16)10-17-15(14)9-12/h3,5-6,9-10,17H,4,7H2,1-2H3","WXAZQTKZTNNGIV-UHFFFAOYSA-N",{"$nulls":5},"CPD-14368",224.131348512,"Untitled","InChI=1S/C15H16N2/c1-11(2)3-4-12-5-6-14-13(7-8-16)10-17-15(14)9-12/h3,5-6,9-10,17H,4,7H2,1-2H3","WXAZQTKZTNNGIV-UHFFFAOYSA-N","InChI=1S/C15H16N2/c1-11(2)3-4-12-5-6-14-13(7-8-16)10-17-15(14)9-12/h3,5-6,9-10,17H,4,7H2,1-2H3","WXAZQTKZTNNGIV-UHFFFAOYSA-N",0,0,0,16757,"http://pubchem.ncbi.nlm.nih.gov/compound/16757","chebi///metacyc///hmdb","5-Phenylvaleric acid///5-PHENYLPENTANOIC ACID///2270-20-4///Phenylvaleric acid///Phenylpentanoic acid///Benzenepentanoic acid///5-Phenyl-pentanoic acid///Valeric acid, 5-phenyl-///5-Phenylvalericacid///5-Phenzylvaleric acid///CHEBI:40131///BYHDDXPKOZIZRV-UHFFFAOYSA-N///EINECS 218-872-8///NSC 65637///SBB069090///BRN 2049062///AI3-05952///5PV///Phenylpentanoate///Benzenepentanoate///5-Phenylpentanoate///5-Phenyl-pentanoate///Benzenepentanoic-acid///4-benzylbutyric acid///Benzenepentanoic-acid-///5-Phenyl Valeric acid///2ay9///delta-Phenylvaleric acid///ACMC-1CPLU///UNII-XYJ5U8LCQ8///XYJ5U8LCQ8///.delta.-Phenylvaleric acid///AC1L28MF///AC1Q75EZ///NCIOpen2_000153///Benzenepentanoic acid (9CI)///P37602_ALDRICH///SCHEMBL503601///CHEMBL443064///BYHDDXPKOZIZRV-UHFFFAOYSA-///CTK1A3713///HMDB02043///HMS3604H10///NSC65637///ZINC1692494///1396AB///ANW-24940///NSC-65637///AKOS003238607///DB04051///MCULE-5972199258///AJ-30147///AK-40866///AN-50637///KB-44059///LP060970///OR022043///SC-15647///LS-161149///TC-113685///TL8001905///FT-0620766///P1284///R1102///ST24029552///ST45028048///4-09-00-01864 (Beilstein Handbook Reference)///AE-641/04221028///S04-0066///F2191-0040///InChI=1/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",null,188396,"CHEBI:40131","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40131","No description","C15H16N2","HMDB02043","http://www.hmdb.ca/metabolites/HMDB02043",null,"InChI=1S/C15H16N2/c1-11(2)3-4-12-5-6-14-13(7-8-16)10-17-15(14)9-12/h3,5-6,9-10,17H,4,7H2,1-2H3","WXAZQTKZTNNGIV-UHFFFAOYSA-N",{"$nulls":5},"CPD-14368",224.131348512,"Untitled","InChI=1S/C15H16N2/c1-11(2)3-4-12-5-6-14-13(7-8-16)10-17-15(14)9-12/h3,5-6,9-10,17H,4,7H2,1-2H3","WXAZQTKZTNNGIV-UHFFFAOYSA-N","InChI=1S/C15H16N2/c1-11(2)3-4-12-5-6-14-13(7-8-16)10-17-15(14)9-12/h3,5-6,9-10,17H,4,7H2,1-2H3","WXAZQTKZTNNGIV-UHFFFAOYSA-N",0,0,0,16757,"http://pubchem.ncbi.nlm.nih.gov/compound/16757","chebi///metacyc///hmdb","5-Phenylvaleric acid///5-PHENYLPENTANOIC ACID///2270-20-4///Phenylvaleric acid///Phenylpentanoic acid///Benzenepentanoic acid///5-Phenyl-pentanoic acid///Valeric acid, 5-phenyl-///5-Phenylvalericacid///5-Phenzylvaleric acid///CHEBI:40131///BYHDDXPKOZIZRV-UHFFFAOYSA-N///EINECS 218-872-8///NSC 65637///SBB069090///BRN 2049062///AI3-05952///5PV///Phenylpentanoate///Benzenepentanoate///5-Phenylpentanoate///5-Phenyl-pentanoate///Benzenepentanoic-acid///4-benzylbutyric acid///Benzenepentanoic-acid-///5-Phenyl Valeric acid///2ay9///delta-Phenylvaleric acid///ACMC-1CPLU///UNII-XYJ5U8LCQ8///XYJ5U8LCQ8///.delta.-Phenylvaleric acid///AC1L28MF///AC1Q75EZ///NCIOpen2_000153///Benzenepentanoic acid (9CI)///P37602_ALDRICH///SCHEMBL503601///CHEMBL443064///BYHDDXPKOZIZRV-UHFFFAOYSA-///CTK1A3713///HMDB02043///HMS3604H10///NSC65637///ZINC1692494///1396AB///ANW-24940///NSC-65637///AKOS003238607///DB04051///MCULE-5972199258///AJ-30147///AK-40866///AN-50637///KB-44059///LP060970///OR022043///SC-15647///LS-161149///TC-113685///TL8001905///FT-0620766///P1284///R1102///ST24029552///ST45028048///4-09-00-01864 (Beilstein Handbook Reference)///AE-641/04221028///S04-0066///F2191-0040///InChI=1/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",null,7820,"D","GenotypeAN2",-81279.6217342,31195.8994009,-2.60545851523,0.0479320908668,"225.1487@4.74",0.280973142946,4.74]
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9.","C13H20O3",{"$nulls":3},"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1","KPQMCAKZRXOZLB-KOIHBYQTSA-N",null,"C01760","http://www.genome.jp/dbget-bin/www_bget?C01760",{"$nulls":3},224.1412445,"Vomifoliol","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3","KPQMCAKZRXOZLB-UHFFFAOYSA-N","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1","KPQMCAKZRXOZLB-KOIHBYQTSA-N",0,1,0,5280462,"http://pubchem.ncbi.nlm.nih.gov/compound/5280462","chebi///metacyc","Vomifoliol///(6S,9R)-vomifoliol///BLUMENOL A///(6S,9R)-6-hydroxy-3-oxo-alpha-ionol///23526-45-6///UNII-P86438KC5J///CHEBI:49164///2-Cyclohexen-1-one,4-hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (4S)-///Roseoside aglycon///(+-)-Vomifoliol///(+/-)-Volifoliol///(+-)-Blumenol A///Vomifoliol, (+-)-///(+/-)-Blumenol-A///AC1NQX2D///CHEMBL463088///SCHEMBL1243896///KPQMCAKZRXOZLB-KOIHBYQTSA-N///P86438KC5J///ZINC4095719///(+-)-6-hydroxy-3-oxo-alpha-ionol///ZINC04095719///OR054833///OR245631///W2289///C01760///(6S,7E,9R)-6,9-dihydroxy-4,7-megastigmadien-3-one///FEMA no. 4661, (4S,3R)-(E)-(+/-)-///UNII-1O6H4GI83P component KPQMCAKZRXOZLB-KOIHBYQTSA-N///UNII-B7QV234K84 component KPQMCAKZRXOZLB-KOIHBYQTSA-N///(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one///(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one///2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (4S)-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (+-)-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,S*-(E))-///2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4S)-///2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4S)-rel-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,S*-(E))-(+/-)-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (S-(R*,S*-(E)))-///4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4S,3R)-(E)-(+/-)-///50763-73-0",null,63212,"CHEBI:49164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49164","A (6S)-vomifoliol with a R configuration for the hydroxy group at position 9.","C13H20O3",{"$nulls":3},"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1","KPQMCAKZRXOZLB-KOIHBYQTSA-N",null,"C01760","http://www.genome.jp/dbget-bin/www_bget?C01760",{"$nulls":3},224.1412445,"Vomifoliol","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3","KPQMCAKZRXOZLB-UHFFFAOYSA-N","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1","KPQMCAKZRXOZLB-KOIHBYQTSA-N",0,1,0,5280462,"http://pubchem.ncbi.nlm.nih.gov/compound/5280462","chebi///metacyc","Vomifoliol///(6S,9R)-vomifoliol///BLUMENOL A///(6S,9R)-6-hydroxy-3-oxo-alpha-ionol///23526-45-6///UNII-P86438KC5J///CHEBI:49164///2-Cyclohexen-1-one,4-hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (4S)-///Roseoside aglycon///(+-)-Vomifoliol///(+/-)-Volifoliol///(+-)-Blumenol A///Vomifoliol, (+-)-///(+/-)-Blumenol-A///AC1NQX2D///CHEMBL463088///SCHEMBL1243896///KPQMCAKZRXOZLB-KOIHBYQTSA-N///P86438KC5J///ZINC4095719///(+-)-6-hydroxy-3-oxo-alpha-ionol///ZINC04095719///OR054833///OR245631///W2289///C01760///(6S,7E,9R)-6,9-dihydroxy-4,7-megastigmadien-3-one///FEMA no. 4661, (4S,3R)-(E)-(+/-)-///UNII-1O6H4GI83P component KPQMCAKZRXOZLB-KOIHBYQTSA-N///UNII-B7QV234K84 component KPQMCAKZRXOZLB-KOIHBYQTSA-N///(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one///(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one///2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (4S)-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (+-)-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,S*-(E))-///2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4S)-///2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4S)-rel-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,S*-(E))-(+/-)-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (S-(R*,S*-(E)))-///4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4S,3R)-(E)-(+/-)-///50763-73-0",null,7820,"D","GenotypeAN2",-81279.6217342,31195.8994009,-2.60545851523,0.0479320908668,"225.1487@4.74",0.280973142946,4.74]
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sulfide","InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3","LHNRHYOMDUJLLM-UHFFFAOYSA-N","InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3","LHNRHYOMDUJLLM-UHFFFAOYSA-N",0,1,0,80517,"http://pubchem.ncbi.nlm.nih.gov/compound/80517","wikidata","Hexyl sulfide///Dihexyl sulfide///7-Thiatridecane///6294-31-1///Hexane, 1,1'-thiobis-///Di-n-hexyl sulfide///Di-n-hexylsulfide///n-Hexyl sulfide///hexylthiohexane///LHNRHYOMDUJLLM-UHFFFAOYSA-N///SBB061018///Dihexyl sulphide///dihexyl thioether///Normal-hexyl sulfide///1-hexylsulfanylhexane///Hexane,1'-thiobis-///Hexyl sulfide (8CI)///ACMC-209naq///1-(Hexylsulfanyl)hexane #///AC1L2ZL6///AC1Q7E7B///H14601_ALDRICH///KSC353M8B///SCHEMBL577358///CTK2F3680///NSC9287///NSC 9287///NSC-9287///ZINC1699899///EINECS 228-556-1///ANW-34464///AR-1H3943///ZINC01699899///AKOS015897594///MCULE-2928486782///CJ-06655///CJ-28644///KB-50122///LP002589///AI3-18868///DB-054340///ST51047098///I09-1150",null,67610,"CHEBI:37027","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37027",null,"C12H26S",{"$nulls":3},"InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3","LHNRHYOMDUJLLM-UHFFFAOYSA-N",{"$nulls":6},202.175521832,"Hexyl sulfide","InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3","LHNRHYOMDUJLLM-UHFFFAOYSA-N","InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3","LHNRHYOMDUJLLM-UHFFFAOYSA-N",0,1,0,80517,"http://pubchem.ncbi.nlm.nih.gov/compound/80517","wikidata","Hexyl sulfide///Dihexyl sulfide///7-Thiatridecane///6294-31-1///Hexane, 1,1'-thiobis-///Di-n-hexyl sulfide///Di-n-hexylsulfide///n-Hexyl sulfide///hexylthiohexane///LHNRHYOMDUJLLM-UHFFFAOYSA-N///SBB061018///Dihexyl sulphide///dihexyl thioether///Normal-hexyl sulfide///1-hexylsulfanylhexane///Hexane,1'-thiobis-///Hexyl sulfide (8CI)///ACMC-209naq///1-(Hexylsulfanyl)hexane #///AC1L2ZL6///AC1Q7E7B///H14601_ALDRICH///KSC353M8B///SCHEMBL577358///CTK2F3680///NSC9287///NSC 9287///NSC-9287///ZINC1699899///EINECS 228-556-1///ANW-34464///AR-1H3943///ZINC01699899///AKOS015897594///MCULE-2928486782///CJ-06655///CJ-28644///KB-50122///LP002589///AI3-18868///DB-054340///ST51047098///I09-1150",null,7820,"D","GenotypeAN2",-81279.6217342,31195.8994009,-2.60545851523,0.0479320908668,"225.1487@4.74",0.280973142946,4.74]
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0.00054857990946]",0.039840076669,"KPQMCAKZRXOZLB-ZWXQHPBJSA-N",63244,"CHEBI:49162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49162",null,"C13H20O3",{"$nulls":3},"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1","KPQMCAKZRXOZLB-ZWXQHPBJSA-N",null,"C08471","http://www.genome.jp/dbget-bin/www_bget?C08471",{"$nulls":3},224.1412445,"(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3","KPQMCAKZRXOZLB-UHFFFAOYSA-N","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1","KPQMCAKZRXOZLB-ZWXQHPBJSA-N",0,1,0,11229837,"http://pubchem.ncbi.nlm.nih.gov/compound/11229837","chebi","(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one///(6R,9R)-vomifoliol///CHEBI:49162///ZINC4096338///ZINC04096338///FEMA no. 4661, (4R,3R)-(E)-(+/-)-///UNII-1O6H4GI83P component KPQMCAKZRXOZLB-ZWXQHPBJSA-N///UNII-5EOD81GX28 component KPQMCAKZRXOZLB-ZWXQHPBJSA-N///(4R)-3,5,5-Trimethyl-4beta-[(R,E)-3-hydroxy-1-butenyl]-4-hydroxy-2-cyclohexene-1-one///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,R*-(E))-///2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4R)-rel-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,R*-(E))-(+/-)-///4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4R,3R)-(E)-(+/-)-///50763-72-9",null,63244,"CHEBI:49162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49162",null,"C13H20O3",{"$nulls":3},"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1","KPQMCAKZRXOZLB-ZWXQHPBJSA-N",null,"C08471","http://www.genome.jp/dbget-bin/www_bget?C08471",{"$nulls":3},224.1412445,"(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3","KPQMCAKZRXOZLB-UHFFFAOYSA-N","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1","KPQMCAKZRXOZLB-ZWXQHPBJSA-N",0,1,0,11229837,"http://pubchem.ncbi.nlm.nih.gov/compound/11229837","chebi","(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one///(6R,9R)-vomifoliol///CHEBI:49162///ZINC4096338///ZINC04096338///FEMA no. 4661, (4R,3R)-(E)-(+/-)-///UNII-1O6H4GI83P component KPQMCAKZRXOZLB-ZWXQHPBJSA-N///UNII-5EOD81GX28 component KPQMCAKZRXOZLB-ZWXQHPBJSA-N///(4R)-3,5,5-Trimethyl-4beta-[(R,E)-3-hydroxy-1-butenyl]-4-hydroxy-2-cyclohexene-1-one///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,R*-(E))-///2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4R)-rel-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,R*-(E))-(+/-)-///4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4R,3R)-(E)-(+/-)-///50763-72-9",null,7820,"D","GenotypeAN2",-81279.6217342,31195.8994009,-2.60545851523,0.0479320908668,"225.1487@4.74",0.280973142946,4.74]
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0.00054857990946]",0.0145771855801,"GEWDNTWNSAZUDX-SNAWJCMRSA-N",34388,{"$nulls":3},"C13H20O3","HMDB31514","http://www.hmdb.ca/metabolites/HMDB31514",null,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+","GEWDNTWNSAZUDX-SNAWJCMRSA-N",null,"C11512","http://www.genome.jp/dbget-bin/www_bget?C11512",null,null,"CPD1F-2",224.1412445,"Methyl jasmonate","InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3","GEWDNTWNSAZUDX-UHFFFAOYSA-N","InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+","GEWDNTWNSAZUDX-SNAWJCMRSA-N",0,1,0,5367719,"http://pubchem.ncbi.nlm.nih.gov/compound/5367719","msmls///metacyc","Methyl jasmonate///39924-52-2///Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate///Z-Methyl jasmonoate///Jasmonic acid methyl ester///(-)-Jasmonic acid methyl ester///Methyl epi-jasmonate///Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate///AC1NSPT4///3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester///3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, methyl ester///Methyl (3-oxo-2-[(2Z)-2-pentenyl]cyclopentyl)acetate #///Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester///Cyclopentaneacetic acid, 3-oxo-2-(2-penten-1-yl)-, methyl ester///FEMA No. 3410///CHEMBL184827///SCHEMBL1301885///SCHEMBL2496795///Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester///Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)-///GEWDNTWNSAZUDX-SNAWJCMRSA-N///Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, [1R-[1.alpha.,2.beta.(Z)]]-///EINECS 254-705-5///AKOS015855329///AK315970///LP025150///OR054841///TR-031026///Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate///I14-18927///[3-Oxo-2-(2-pentenyl)cyclopentyl]acetic acid methyl ester///methyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate///(3-Oxo-2-(2-pentenyl)-1-cyclopentyl)acetic acid methyl ester",null,34388,{"$nulls":3},"C13H20O3","HMDB31514","http://www.hmdb.ca/metabolites/HMDB31514",null,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+","GEWDNTWNSAZUDX-SNAWJCMRSA-N",null,"C11512","http://www.genome.jp/dbget-bin/www_bget?C11512",null,null,"CPD1F-2",224.1412445,"Methyl jasmonate","InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3","GEWDNTWNSAZUDX-UHFFFAOYSA-N","InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+","GEWDNTWNSAZUDX-SNAWJCMRSA-N",0,1,0,5367719,"http://pubchem.ncbi.nlm.nih.gov/compound/5367719","msmls///metacyc","Methyl jasmonate///39924-52-2///Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate///Z-Methyl jasmonoate///Jasmonic acid methyl ester///(-)-Jasmonic acid methyl ester///Methyl epi-jasmonate///Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate///AC1NSPT4///3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester///3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, methyl ester///Methyl (3-oxo-2-[(2Z)-2-pentenyl]cyclopentyl)acetate #///Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester///Cyclopentaneacetic acid, 3-oxo-2-(2-penten-1-yl)-, methyl ester///FEMA No. 3410///CHEMBL184827///SCHEMBL1301885///SCHEMBL2496795///Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester///Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)-///GEWDNTWNSAZUDX-SNAWJCMRSA-N///Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, [1R-[1.alpha.,2.beta.(Z)]]-///EINECS 254-705-5///AKOS015855329///AK315970///LP025150///OR054841///TR-031026///Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate///I14-18927///[3-Oxo-2-(2-pentenyl)cyclopentyl]acetic acid methyl ester///methyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate///(3-Oxo-2-(2-pentenyl)-1-cyclopentyl)acetic acid methyl 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description","C13H20O3",{"$nulls":3},"InChI=1S/C13H20O3/c1-5-8(2)13-10(4)12(15)7-11(16-13)6-9(3)14/h7-9,14H,5-6H2,1-4H3","KZLVNRCVVWMOEH-UHFFFAOYSA-N",{"$nulls":5},"CPD-9400",224.1412445,"Untitled","InChI=1S/C13H20O3/c1-5-8(2)13-10(4)12(15)7-11(16-13)6-9(3)14/h7-9,14H,5-6H2,1-4H3","KZLVNRCVVWMOEH-UHFFFAOYSA-N","InChI=1S/C13H20O3/c1-5-8(2)13-10(4)12(15)7-11(16-13)6-9(3)14/h7-9,14H,5-6H2,1-4H3","KZLVNRCVVWMOEH-UHFFFAOYSA-N",0,0,0,165627,"http://pubchem.ncbi.nlm.nih.gov/compound/165627","chebi///metacyc","D-2-aminoadipic acid///(R)-2-Aminohexanedioic acid///7620-28-2///(2R)-2-aminohexanedioic acid///D-Homoglutamic acid///D-a-Aminoadipic acid///CHEBI:37025///(S)-2-Aminoadipic acid///(R)-2-Amino-hexanedioic acid///H-DL-Aad-OH///alpha-Aminoadipate, D-///AC1L4WZI///AC1Q4UAX///(R)-2-Aminoadipic 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4663.84814453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KDFFEMMTXVXXOB-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00483222807068,"KDFFEMMTXVXXOB-UHFFFAOYSA-N",60121,"CHEBI:125255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125255","A derivative of eugenol carrying a methyl substituent at the 3-position.","C8H13N7",{"$nulls":3},"InChI=1S/C8H13N7/c1-4-6(5(2)15(3)14-4)10-8-11-7(9)12-13-8/h1-3H3,(H4,9,10,11,12,13)","KDFFEMMTXVXXOB-UHFFFAOYSA-N",{"$nulls":6},207.123243416,"ZINC00141469","InChI=1S/C8H13N7/c1-4-6(5(2)15(3)14-4)10-8-11-7(9)12-13-8/h1-3H3,(H4,9,10,11,12,13)","KDFFEMMTXVXXOB-UHFFFAOYSA-N","InChI=1S/C8H13N7/c1-4-6(5(2)15(3)14-4)10-8-11-7(9)12-13-8/h1-3H3,(H4,9,10,11,12,13)","KDFFEMMTXVXXOB-UHFFFAOYSA-N",0,1,0,610065,"http://pubchem.ncbi.nlm.nih.gov/compound/610065","chebi","ZINC00141469///AC1LD0SG///Maybridge4_000855///Oprea1_285839///KDFFEMMTXVXXOB-UHFFFAOYSA-N///HMS1523G19///ZINC141469///CCG-44318///CD09983///MCULE-4645997770///IDI1_031437///SR-01000634161-1///BRD-K77508012-001-01-9///1,2,4-Triazol-3-amine, 5-(1,3,5-trimethyl-4-pyrazolyl)amino-///3-N-(1,3,5-trimethylpyrazol-4-yl)-1H-1,2,4-triazole-3,5-diamine///N~5~-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole-3,5-diamine",null,60121,"CHEBI:125255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125255","A derivative of eugenol carrying a methyl substituent at the 3-position.","C8H13N7",{"$nulls":3},"InChI=1S/C8H13N7/c1-4-6(5(2)15(3)14-4)10-8-11-7(9)12-13-8/h1-3H3,(H4,9,10,11,12,13)","KDFFEMMTXVXXOB-UHFFFAOYSA-N",{"$nulls":6},207.123243416,"ZINC00141469","InChI=1S/C8H13N7/c1-4-6(5(2)15(3)14-4)10-8-11-7(9)12-13-8/h1-3H3,(H4,9,10,11,12,13)","KDFFEMMTXVXXOB-UHFFFAOYSA-N","InChI=1S/C8H13N7/c1-4-6(5(2)15(3)14-4)10-8-11-7(9)12-13-8/h1-3H3,(H4,9,10,11,12,13)","KDFFEMMTXVXXOB-UHFFFAOYSA-N",0,1,0,610065,"http://pubchem.ncbi.nlm.nih.gov/compound/610065","chebi","ZINC00141469///AC1LD0SG///Maybridge4_000855///Oprea1_285839///KDFFEMMTXVXXOB-UHFFFAOYSA-N///HMS1523G19///ZINC141469///CCG-44318///CD09983///MCULE-4645997770///IDI1_031437///SR-01000634161-1///BRD-K77508012-001-01-9///1,2,4-Triazol-3-amine, 5-(1,3,5-trimethyl-4-pyrazolyl)amino-///3-N-(1,3,5-trimethylpyrazol-4-yl)-1H-1,2,4-triazole-3,5-diamine///N~5~-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole-3,5-diamine",null,7820,"D","GenotypeAN2",-81279.6217342,31195.8994009,-2.60545851523,0.0479320908668,"225.1487@4.74",0.280973142946,4.74]
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12025.048828125), (185.10073852539062, 18808.744140625), (185.13291931152344, 12828.189453125), (185.60186767578125, 8932.2275390625), (192.10881042480469, 64442.75), (192.61054992675781, 39724.9453125), (193.11148071289062, 4227.53076171875), (194.10578918457031, 9246.55859375), (194.61024475097656, 3883.6376953125), (195.11692810058594, 17748.130859375), (196.124755859375, 26350.71875), (197.13253784179688, 49992.84375), (198.13720703125, 4205.69287109375), (200.97239685058594, 10395.3701171875), (201.11415100097656, 82769.7109375), (201.61581420898438, 46110.59375), (201.9732666015625, 28643.89453125), (202.11695861816406, 3982.789794921875), (202.97250366210938, 3038.550537109375), (203.61735534667969, 10952.8701171875), (208.096923828125, 7790.3818359375), (210.11941528320312, 9107.91796875), (210.14053344726562, 12058.83203125), (212.62228393554688, 10616.0087890625), (223.14810180664062, 4663.84814453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDUMORZKKNOYSS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00111977737484,"HDUMORZKKNOYSS-UHFFFAOYSA-N",40374,"CHEBI:65027///CHEBI:65002","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65027///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65002","An organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3.///A trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer).","C15H22","HMDB36416","http://www.hmdb.ca/metabolites/HMDB36416",null,"InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3","HDUMORZKKNOYSS-UHFFFAOYSA-N",null,"C17581","http://www.genome.jp/dbget-bin/www_bget?C17581",null,null,"CPD-14123",202.172150704,"3,10(14)-Aromadendradiene","InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3","HDUMORZKKNOYSS-UHFFFAOYSA-N","InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3","HDUMORZKKNOYSS-UHFFFAOYSA-N",0,1,0,15923778,"http://pubchem.ncbi.nlm.nih.gov/compound/15923778","hmdb","3,10(14)-Aromadendradiene",null,40374,"CHEBI:65027///CHEBI:65002","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65027///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65002","An organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3.///A trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer).","C15H22","HMDB36416","http://www.hmdb.ca/metabolites/HMDB36416",null,"InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3","HDUMORZKKNOYSS-UHFFFAOYSA-N",null,"C17581","http://www.genome.jp/dbget-bin/www_bget?C17581",null,null,"CPD-14123",202.172150704,"3,10(14)-Aromadendradiene","InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3","HDUMORZKKNOYSS-UHFFFAOYSA-N","InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3","HDUMORZKKNOYSS-UHFFFAOYSA-N",0,1,0,15923778,"http://pubchem.ncbi.nlm.nih.gov/compound/15923778","hmdb","3,10(14)-Aromadendradiene",null,7820,"D","GenotypeAN2",-81279.6217342,31195.8994009,-2.60545851523,0.0479320908668,"225.1487@4.74",0.280973142946,4.74]
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0.00054857990946]",0.0297473540155,"KPQMCAKZRXOZLB-ZWXQHPBJSA-N",63244,"CHEBI:49162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49162",null,"C13H20O3",{"$nulls":3},"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1","KPQMCAKZRXOZLB-ZWXQHPBJSA-N",{"$nulls":3},"LMFA01030446","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030446",null,224.1412445,"(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3","KPQMCAKZRXOZLB-UHFFFAOYSA-N","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1","KPQMCAKZRXOZLB-ZWXQHPBJSA-N",0,1,0,11229837,"http://pubchem.ncbi.nlm.nih.gov/compound/11229837","chebi","(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one///(6R,9R)-vomifoliol///CHEBI:49162///ZINC4096338///ZINC04096338///FEMA no. 4661, (4R,3R)-(E)-(+/-)-///UNII-1O6H4GI83P component KPQMCAKZRXOZLB-ZWXQHPBJSA-N///UNII-5EOD81GX28 component KPQMCAKZRXOZLB-ZWXQHPBJSA-N///(4R)-3,5,5-Trimethyl-4beta-[(R,E)-3-hydroxy-1-butenyl]-4-hydroxy-2-cyclohexene-1-one///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,R*-(E))-///2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4R)-rel-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,R*-(E))-(+/-)-///4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4R,3R)-(E)-(+/-)-///50763-72-9",null,63244,"CHEBI:49162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49162",null,"C13H20O3",{"$nulls":3},"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1","KPQMCAKZRXOZLB-ZWXQHPBJSA-N",{"$nulls":3},"LMFA01030446","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030446",null,224.1412445,"(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3","KPQMCAKZRXOZLB-UHFFFAOYSA-N","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1","KPQMCAKZRXOZLB-ZWXQHPBJSA-N",0,1,0,11229837,"http://pubchem.ncbi.nlm.nih.gov/compound/11229837","chebi","(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one///(6R,9R)-vomifoliol///CHEBI:49162///ZINC4096338///ZINC04096338///FEMA no. 4661, (4R,3R)-(E)-(+/-)-///UNII-1O6H4GI83P component KPQMCAKZRXOZLB-ZWXQHPBJSA-N///UNII-5EOD81GX28 component KPQMCAKZRXOZLB-ZWXQHPBJSA-N///(4R)-3,5,5-Trimethyl-4beta-[(R,E)-3-hydroxy-1-butenyl]-4-hydroxy-2-cyclohexene-1-one///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,R*-(E))-///2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4R)-rel-///2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R*,R*-(E))-(+/-)-///4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4R,3R)-(E)-(+/-)-///50763-72-9",null,7820,"D","GenotypeAN2",-81279.6217342,31195.8994009,-2.60545851523,0.0479320908668,"225.1487@4.74",0.280973142946,4.74]
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(306.11334228515625, 85838.671875), (307.10806274414062, 332417.90625), (307.14321899414062, 12416.36328125), (308.11337280273438, 41942.515625), (322.19143676757812, 41103.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WFTQEKLALHHTOX-UGSOOPFHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00662166777812,"WFTQEKLALHHTOX-UGSOOPFHSA-N",185749,null,null,"No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)/t13-,18-/m0/s1","WFTQEKLALHHTOX-UGSOOPFHSA-N",{"$nulls":3},"LMFA01030027","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030027",null,322.131742436,"Untitled","InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)","WFTQEKLALHHTOX-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)/t13-,18-/m0/s1","WFTQEKLALHHTOX-UGSOOPFHSA-N",0,0,0,5282723,"http://pubchem.ncbi.nlm.nih.gov/compound/5282723","lipidmaps","3-Nonenoic acid///3-nonylenic acid///non-3-enoic acid///beta-nonylenic acid///(E)-3-Nonenoic acid///(E)-non-3-enoic acid///UNII-T5J3N2F20Q///T5J3N2F20Q///4124-88-3///28163-88-4///C9:1n-6///trans-3-Nonenoic acid///AC1NR0NO///AC1Q5VGG///3-Nonenoic acid, (E)-///(3E)-3-Nonenoic acid #///3-Nonenoic acid, (3E)-///SCHEMBL288355///ZBPYTVBKHKUNHG-VOTSOKGWSA-N///ZINC2169553///EINECS 223-932-1///AR-1F4706///LMFA01030027///AKOS015839566///AK324030///LP003328///TR-016383///N0312///UNII-4YKK4UBI0X component ZBPYTVBKHKUNHG-VOTSOKGWSA-N",null,185749,null,null,"No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)/t13-,18-/m0/s1","WFTQEKLALHHTOX-UGSOOPFHSA-N",{"$nulls":3},"LMFA01030027","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030027",null,322.131742436,"Untitled","InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)","WFTQEKLALHHTOX-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)/t13-,18-/m0/s1","WFTQEKLALHHTOX-UGSOOPFHSA-N",0,0,0,5282723,"http://pubchem.ncbi.nlm.nih.gov/compound/5282723","lipidmaps","3-Nonenoic acid///3-nonylenic acid///non-3-enoic acid///beta-nonylenic acid///(E)-3-Nonenoic acid///(E)-non-3-enoic acid///UNII-T5J3N2F20Q///T5J3N2F20Q///4124-88-3///28163-88-4///C9:1n-6///trans-3-Nonenoic acid///AC1NR0NO///AC1Q5VGG///3-Nonenoic acid, (E)-///(3E)-3-Nonenoic acid #///3-Nonenoic acid, (3E)-///SCHEMBL288355///ZBPYTVBKHKUNHG-VOTSOKGWSA-N///ZINC2169553///EINECS 223-932-1///AR-1F4706///LMFA01030027///AKOS015839566///AK324030///LP003328///TR-016383///N0312///UNII-4YKK4UBI0X component ZBPYTVBKHKUNHG-VOTSOKGWSA-N",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
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description","C17H22O6",{"$nulls":3},"InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3","WGJKMUHOVVKNEQ-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030443","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030443",null,322.141638424,"Untitled","InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3","WGJKMUHOVVKNEQ-UHFFFAOYSA-N","InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3","WGJKMUHOVVKNEQ-UHFFFAOYSA-N",0,0,0,5312586,"http://pubchem.ncbi.nlm.nih.gov/compound/5312586","lipidmaps","2-Nonenoic acid///Nonylenic acid///(E)-Non-2-enoic acid///trans-2-Nonenoic acid///2-Nonenylic acid///2E-nonenoic acid///(E)-2-nonenoic acid///ADLXTJMPCFOTOO-BQYQJAHWSA-N///3760-11-0///(2E)-non-2-enoic acid///14812-03-4///C9:1n-7///.alpha.-Nonenoic acid///Nonenoic acid///3E-nonenoic acid///alpha-Nonenoic acid///2-NONENOICACID///AC1NSN3B///AC1Q2VP9///AC1Q5T9U///Non-2-enoic acid, (E)-///SCHEMBL289330///SCHEMBL415229///UNII-93232CN67V///ZINC1664874///EINECS 223-171-5///EINECS 249-885-7///AR-1E4442///LMFA01030443///NSC 32357///AKOS006230171///93232CN67V///LP084343///TR-015270///FT-0613230///N0426///ST50409322///I14-58565///3B1-001471///UNII-S720RNV6ZF component ADLXTJMPCFOTOO-BQYQJAHWSA-N",null,176688,null,null,"No description","C17H22O6",{"$nulls":3},"InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3","WGJKMUHOVVKNEQ-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030443","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030443",null,322.141638424,"Untitled","InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3","WGJKMUHOVVKNEQ-UHFFFAOYSA-N","InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3","WGJKMUHOVVKNEQ-UHFFFAOYSA-N",0,0,0,5312586,"http://pubchem.ncbi.nlm.nih.gov/compound/5312586","lipidmaps","2-Nonenoic acid///Nonylenic acid///(E)-Non-2-enoic acid///trans-2-Nonenoic acid///2-Nonenylic acid///2E-nonenoic acid///(E)-2-nonenoic acid///ADLXTJMPCFOTOO-BQYQJAHWSA-N///3760-11-0///(2E)-non-2-enoic acid///14812-03-4///C9:1n-7///.alpha.-Nonenoic acid///Nonenoic acid///3E-nonenoic acid///alpha-Nonenoic acid///2-NONENOICACID///AC1NSN3B///AC1Q2VP9///AC1Q5T9U///Non-2-enoic acid, (E)-///SCHEMBL289330///SCHEMBL415229///UNII-93232CN67V///ZINC1664874///EINECS 223-171-5///EINECS 249-885-7///AR-1E4442///LMFA01030443///NSC 32357///AKOS006230171///93232CN67V///LP084343///TR-015270///FT-0613230///N0426///ST50409322///I14-58565///3B1-001471///UNII-S720RNV6ZF component ADLXTJMPCFOTOO-BQYQJAHWSA-N",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
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description","C15H24O6",{"$nulls":3},"InChI=1S/C15H24O6/c1-2-3-4-5-6-7-15(18)11-13(17)19-9-14(11)12(21-15)10(16)8-20-14/h10-12,16,18H,2-9H2,1H3/t10?,11-,12-,14-,15+/m0/s1","ILUIUWLXEYGVIK-TZXGVSPGSA-N",{"$nulls":6},300.157288488,"Untitled","InChI=1S/C15H24O6/c1-2-3-4-5-6-7-15(18)11-13(17)19-9-14(11)12(21-15)10(16)8-20-14/h10-12,16,18H,2-9H2,1H3","ILUIUWLXEYGVIK-UHFFFAOYSA-N","InChI=1S/C15H24O6/c1-2-3-4-5-6-7-15(18)11-13(17)19-9-14(11)12(21-15)10(16)8-20-14/h10-12,16,18H,2-9H2,1H3/t10?,11-,12-,14-,15+/m0/s1","ILUIUWLXEYGVIK-TZXGVSPGSA-N",0,0,0,{"$nulls":5},10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
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description","C17H22O6",{"$nulls":3},"InChI=1S/C17H22O6/c1-9-4-13-16(7-18,5-11(9)20)15(3)6-12(22-10(2)19)14(23-13)17(15)8-21-17/h4,12-14,18H,5-8H2,1-3H3/t12-,13-,14-,15-,16-,17-/m1/s1","SZLJBLLFBMSKCE-HDKMNVHJSA-N",{"$nulls":6},322.141638424,"Untitled","InChI=1S/C17H22O6/c1-9-4-13-16(7-18,5-11(9)20)15(3)6-12(22-10(2)19)14(23-13)17(15)8-21-17/h4,12-14,18H,5-8H2,1-3H3","SZLJBLLFBMSKCE-UHFFFAOYSA-N","InChI=1S/C17H22O6/c1-9-4-13-16(7-18,5-11(9)20)15(3)6-12(22-10(2)19)14(23-13)17(15)8-21-17/h4,12-14,18H,5-8H2,1-3H3/t12-,13-,14-,15-,16-,17-/m1/s1","SZLJBLLFBMSKCE-HDKMNVHJSA-N",0,0,0,152204,"http://pubchem.ncbi.nlm.nih.gov/compound/152204","chebi","Acetyl-L-threonine///17093-74-2///N-Acetylthreonine///Ac-thr-oh///N-acetyl-L-threonine///(2S,3R)-2-acetamido-3-hydroxybutanoic acid///L-Threonine, 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description","C17H22O6",{"$nulls":3},"InChI=1S/C17H22O6/c1-9-4-13-16(7-18,5-11(9)20)15(3)6-12(22-10(2)19)14(23-13)17(15)8-21-17/h4,12-14,18H,5-8H2,1-3H3/t12-,13-,14-,15-,16-,17-/m1/s1","SZLJBLLFBMSKCE-HDKMNVHJSA-N",{"$nulls":6},322.141638424,"Untitled","InChI=1S/C17H22O6/c1-9-4-13-16(7-18,5-11(9)20)15(3)6-12(22-10(2)19)14(23-13)17(15)8-21-17/h4,12-14,18H,5-8H2,1-3H3","SZLJBLLFBMSKCE-UHFFFAOYSA-N","InChI=1S/C17H22O6/c1-9-4-13-16(7-18,5-11(9)20)15(3)6-12(22-10(2)19)14(23-13)17(15)8-21-17/h4,12-14,18H,5-8H2,1-3H3/t12-,13-,14-,15-,16-,17-/m1/s1","SZLJBLLFBMSKCE-HDKMNVHJSA-N",0,0,0,152204,"http://pubchem.ncbi.nlm.nih.gov/compound/152204","chebi","Acetyl-L-threonine///17093-74-2///N-Acetylthreonine///Ac-thr-oh///N-acetyl-L-threonine///(2S,3R)-2-acetamido-3-hydroxybutanoic acid///L-Threonine, 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acid.","C13H18N6O4",{"$nulls":3},"InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1","UQGKLARJCHZHSS-QRIDJOKKSA-N",null,"C08501","http://www.genome.jp/dbget-bin/www_bget?C08501",{"$nulls":3},322.138953056,"Adenosine-5'-(N-propyl)carboxamide","InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)","UQGKLARJCHZHSS-UHFFFAOYSA-N","InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1","UQGKLARJCHZHSS-QRIDJOKKSA-N",0,1,0,3044933,"http://pubchem.ncbi.nlm.nih.gov/compound/3044933","chebi","Adenosine-5'-(N-propyl)carboxamide///CHEMBL1235128///1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-propylribofuranuronamide///CHEBI:140261///N-PROPYL CARBOXYAMIDO ADENOSINE///BRN 0582860///PA7///Ribofuranuronamide, 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acid.","C13H18N6O4",{"$nulls":3},"InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1","UQGKLARJCHZHSS-QRIDJOKKSA-N",null,"C08501","http://www.genome.jp/dbget-bin/www_bget?C08501",{"$nulls":3},322.138953056,"Adenosine-5'-(N-propyl)carboxamide","InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)","UQGKLARJCHZHSS-UHFFFAOYSA-N","InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1","UQGKLARJCHZHSS-QRIDJOKKSA-N",0,1,0,3044933,"http://pubchem.ncbi.nlm.nih.gov/compound/3044933","chebi","Adenosine-5'-(N-propyl)carboxamide///CHEMBL1235128///1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-propylribofuranuronamide///CHEBI:140261///N-PROPYL CARBOXYAMIDO ADENOSINE///BRN 0582860///PA7///Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-propyl-///(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide///57872-80-7///AC1MII35///BDBM50389796///NU001703///LS-143781///5'-Oxo-5'-(propylamino)-5'-deoxyadenosine///(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
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12510.3037109375), (159.06784057617188, 9643.0185546875), (160.07623291015625, 582022.9375), (161.05914306640625, 5967.6318359375), (161.07907104492188, 39068.0234375), (163.69088745117188, 5056.20361328125), (175.08815002441406, 6050.69677734375), (177.08737182617188, 7481.36474609375), (177.1029052734375, 217846.6875), (179.02665710449219, 5332.03759765625), (181.05012512207031, 21738.88671875), (199.41847229003906, 5363.462890625), (203.08216857910156, 45810.58203125), (204.37855529785156, 6141.20263671875), (206.97857666015625, 5193.326171875), (208.06098937988281, 9464.9892578125), (280.86843872070312, 6828.990234375), (305.13180541992188, 6884.5380859375), (306.11373901367188, 109146.453125), (307.11376953125, 6720.6396484375), (318.23736572265625, 6118.12451171875), (323.10382080078125, 37326.4453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CFQJLIHMLCPJQF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00206484266577,"CFQJLIHMLCPJQF-UHFFFAOYSA-N",15057,"CHEBI:28575","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28575","A L-glutamyl ester that is the  alpha-methyl ester derivative of L-glutamic acid.","C12H22N2O8","HMDB33106","http://www.hmdb.ca/metabolites/HMDB33106",null,"InChI=1S/C12H22N2O8/c13-5(11(18)19)3-1-2-4-14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21)","CFQJLIHMLCPJQF-UHFFFAOYSA-N",{"$nulls":6},322.137615664,"N6-Galacturonyl-L-lysine","InChI=1S/C12H22N2O8/c13-5(11(18)19)3-1-2-4-14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21)","CFQJLIHMLCPJQF-UHFFFAOYSA-N","InChI=1S/C12H22N2O8/c13-5(11(18)19)3-1-2-4-14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21)","CFQJLIHMLCPJQF-UHFFFAOYSA-N",0,1,0,440550,"http://pubchem.ncbi.nlm.nih.gov/compound/440550","hmdb","H-Glu-OMe///6384-08-3///(S)-4-amino-5-methoxy-5-oxopentanoic acid///L-Glutamate methylester///L-Glutamic Acid 1-Methyl Ester///1-Methyl L-Glutamate///(4S)-4-amino-5-methoxy-5-oxopentanoic acid///ZINC01530091///Glu(alpha-OMe)-OH///PubChem13174///L-Glutamate methyl ester///glutamic acid methyl ester///C05016///AC1L99HU///KSC491M7J///SCHEMBL338792///Jsp000041///glutamic acid alpha-methyl ester///CHEBI:28575///CTK3J1674///ZINC1530091///ANW-58546///AC-2131///AK-80443///AM002697///AJ-112766///KB-211531///FT-0636129///M1861///ST24036178///V1174///(4S)-4-amino-5-methoxy-5-oxo-pentanoic acid///K-0106///M02980",null,15057,"CHEBI:28575","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28575","A L-glutamyl ester that is the  alpha-methyl ester derivative of L-glutamic acid.","C12H22N2O8","HMDB33106","http://www.hmdb.ca/metabolites/HMDB33106",null,"InChI=1S/C12H22N2O8/c13-5(11(18)19)3-1-2-4-14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21)","CFQJLIHMLCPJQF-UHFFFAOYSA-N",{"$nulls":6},322.137615664,"N6-Galacturonyl-L-lysine","InChI=1S/C12H22N2O8/c13-5(11(18)19)3-1-2-4-14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21)","CFQJLIHMLCPJQF-UHFFFAOYSA-N","InChI=1S/C12H22N2O8/c13-5(11(18)19)3-1-2-4-14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21)","CFQJLIHMLCPJQF-UHFFFAOYSA-N",0,1,0,440550,"http://pubchem.ncbi.nlm.nih.gov/compound/440550","hmdb","H-Glu-OMe///6384-08-3///(S)-4-amino-5-methoxy-5-oxopentanoic acid///L-Glutamate methylester///L-Glutamic Acid 1-Methyl Ester///1-Methyl L-Glutamate///(4S)-4-amino-5-methoxy-5-oxopentanoic acid///ZINC01530091///Glu(alpha-OMe)-OH///PubChem13174///L-Glutamate methyl ester///glutamic acid methyl ester///C05016///AC1L99HU///KSC491M7J///SCHEMBL338792///Jsp000041///glutamic acid alpha-methyl ester///CHEBI:28575///CTK3J1674///ZINC1530091///ANW-58546///AC-2131///AK-80443///AM002697///AJ-112766///KB-211531///FT-0636129///M1861///ST24036178///V1174///(4S)-4-amino-5-methoxy-5-oxo-pentanoic acid///K-0106///M02980",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
[323,3.5859841,15689794,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.437488555908203, 8650.8642578125), (53.252124786376953, 6733.24462890625), (54.291408538818359, 9050.7294921875), (54.293659210205078, 8743.54296875), (55.235408782958984, 5835.27587890625), (65.03961181640625, 35440.41796875), (69.344917297363281, 6363.09765625), (83.703926086425781, 8628.9541015625), (91.054954528808594, 180576.46875), (97.045028686523438, 7200.099609375), (107.04995727539062, 10565.099609375), (115.05450439453125, 8247.2685546875), (119.04965209960938, 800732.8125), (120.05269622802734, 31035.40625), (121.06545257568359, 9058.734375), (132.08099365234375, 8513.83984375), (137.05949401855469, 14545.666015625), (147.04438781738281, 15074787.0), (148.04766845703125, 703104.0), (160.07609558105469, 1456555.75), (161.06028747558594, 15606.82421875), (161.07942199707031, 78775.2734375), (164.07177734375, 13249.1005859375), (175.08700561523438, 17743.896484375), (177.08712768554688, 16557.578125), (177.10272216796875, 494191.9375), (178.10594177246094, 15958.4306640625), (181.05015563964844, 37972.55859375), (186.18495178222656, 7818.619140625), (187.15277099609375, 7220.56298828125), (199.07548522949219, 8604.24609375), (200.0706787109375, 10150.408203125), (203.08201599121094, 97219.6640625), (208.06143188476562, 13958.5263671875), (217.09831237792969, 35860.47265625), (231.06446838378906, 9233.55859375), (231.88449096679688, 7479.04345703125), (279.87002563476562, 11589.0205078125), (291.10235595703125, 31343.86328125), (305.1292724609375, 14063.7236328125), (306.11346435546875, 231014.9375), (306.14697265625, 15435.171875), (307.11227416992188, 49366.578125), (308.117919921875, 8700.6396484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BUGQHORRADGONS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00973224980554,"BUGQHORRADGONS-UHFFFAOYSA-N",12335,"CHEBI:43305","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43305","A hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)","BUGQHORRADGONS-UHFFFAOYSA-N",{"$nulls":5},"CPD-9582",322.131742436,"Phenylalanine, N-(1H-indol-3-ylacetyl)-","InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)","BUGQHORRADGONS-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)","BUGQHORRADGONS-UHFFFAOYSA-N",0,1,0,4255608,"http://pubchem.ncbi.nlm.nih.gov/compound/4255608","metacyc","Phenylalanine, N-(1H-indol-3-ylacetyl)-///ACMC-20a50d///AC1N67K5///SCHEMBL1574598///STOCK5S-98572///CTK8J3911///92519-27-2///STK578876///AKOS005502876///N-(1H-indol-3-ylacetyl)phenylalanine///MCULE-1475018144///TRA0127625///VZ32926///AM039291///I01-2717///2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid///2-[2-(1H-INDOL-3-YL)ACETAMIDO]-3-PHENYLPROPANOIC ACID",null,12335,"CHEBI:43305","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43305","A hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)","BUGQHORRADGONS-UHFFFAOYSA-N",{"$nulls":5},"CPD-9582",322.131742436,"Phenylalanine, N-(1H-indol-3-ylacetyl)-","InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)","BUGQHORRADGONS-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)","BUGQHORRADGONS-UHFFFAOYSA-N",0,1,0,4255608,"http://pubchem.ncbi.nlm.nih.gov/compound/4255608","metacyc","Phenylalanine, N-(1H-indol-3-ylacetyl)-///ACMC-20a50d///AC1N67K5///SCHEMBL1574598///STOCK5S-98572///CTK8J3911///92519-27-2///STK578876///AKOS005502876///N-(1H-indol-3-ylacetyl)phenylalanine///MCULE-1475018144///TRA0127625///VZ32926///AM039291///I01-2717///2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid///2-[2-(1H-INDOL-3-YL)ACETAMIDO]-3-PHENYLPROPANOIC ACID",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
[323,3.5859841,15689794,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.437488555908203, 8650.8642578125), (53.252124786376953, 6733.24462890625), (54.291408538818359, 9050.7294921875), (54.293659210205078, 8743.54296875), (55.235408782958984, 5835.27587890625), (65.03961181640625, 35440.41796875), (69.344917297363281, 6363.09765625), (83.703926086425781, 8628.9541015625), (91.054954528808594, 180576.46875), (97.045028686523438, 7200.099609375), (107.04995727539062, 10565.099609375), (115.05450439453125, 8247.2685546875), (119.04965209960938, 800732.8125), (120.05269622802734, 31035.40625), (121.06545257568359, 9058.734375), (132.08099365234375, 8513.83984375), (137.05949401855469, 14545.666015625), (147.04438781738281, 15074787.0), (148.04766845703125, 703104.0), (160.07609558105469, 1456555.75), (161.06028747558594, 15606.82421875), (161.07942199707031, 78775.2734375), (164.07177734375, 13249.1005859375), (175.08700561523438, 17743.896484375), (177.08712768554688, 16557.578125), (177.10272216796875, 494191.9375), (178.10594177246094, 15958.4306640625), (181.05015563964844, 37972.55859375), (186.18495178222656, 7818.619140625), (187.15277099609375, 7220.56298828125), (199.07548522949219, 8604.24609375), (200.0706787109375, 10150.408203125), (203.08201599121094, 97219.6640625), (208.06143188476562, 13958.5263671875), (217.09831237792969, 35860.47265625), (231.06446838378906, 9233.55859375), (231.88449096679688, 7479.04345703125), (279.87002563476562, 11589.0205078125), (291.10235595703125, 31343.86328125), (305.1292724609375, 14063.7236328125), (306.11346435546875, 231014.9375), (306.14697265625, 15435.171875), (307.11227416992188, 49366.578125), (308.117919921875, 8700.6396484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CIWWONHFDUMHHK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00655275029031,"CIWWONHFDUMHHK-UHFFFAOYSA-N",15879,{"$nulls":3},"C19H18N2O3","HMDB40800","http://www.hmdb.ca/metabolites/HMDB40800",null,"InChI=1S/C19H18N2O3/c1-11(2)7-8-12-9-13(22)10-16-17(12)20-18-14(19(23)24)5-4-6-15(18)21(16)3/h4-7,9-10H,8H2,1-3H3,(H,23,24)","CIWWONHFDUMHHK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16651",322.131742436,"Endophenazine B","InChI=1S/C19H18N2O3/c1-11(2)7-8-12-9-13(22)10-16-17(12)20-18-14(19(23)24)5-4-6-15(18)21(16)3/h4-7,9-10H,8H2,1-3H3,(H,23,24)","CIWWONHFDUMHHK-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c1-11(2)7-8-12-9-13(22)10-16-17(12)20-18-14(19(23)24)5-4-6-15(18)21(16)3/h4-7,9-10H,8H2,1-3H3,(H,23,24)","CIWWONHFDUMHHK-UHFFFAOYSA-N",0,1,0,9973416,"http://pubchem.ncbi.nlm.nih.gov/compound/9973416","metacyc","Endophenazine B///CHEMBL1952289///BDBM50390009",null,15879,{"$nulls":3},"C19H18N2O3","HMDB40800","http://www.hmdb.ca/metabolites/HMDB40800",null,"InChI=1S/C19H18N2O3/c1-11(2)7-8-12-9-13(22)10-16-17(12)20-18-14(19(23)24)5-4-6-15(18)21(16)3/h4-7,9-10H,8H2,1-3H3,(H,23,24)","CIWWONHFDUMHHK-UHFFFAOYSA-N",{"$nulls":5},"CPD-16651",322.131742436,"Endophenazine B","InChI=1S/C19H18N2O3/c1-11(2)7-8-12-9-13(22)10-16-17(12)20-18-14(19(23)24)5-4-6-15(18)21(16)3/h4-7,9-10H,8H2,1-3H3,(H,23,24)","CIWWONHFDUMHHK-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c1-11(2)7-8-12-9-13(22)10-16-17(12)20-18-14(19(23)24)5-4-6-15(18)21(16)3/h4-7,9-10H,8H2,1-3H3,(H,23,24)","CIWWONHFDUMHHK-UHFFFAOYSA-N",0,1,0,9973416,"http://pubchem.ncbi.nlm.nih.gov/compound/9973416","metacyc","Endophenazine B///CHEMBL1952289///BDBM50390009",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
[323,3.5874181,6705008.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.437595367431641, 3610.4365234375), (54.3094482421875, 3511.1728515625), (65.039718627929688, 5819.00439453125), (80.141593933105469, 3601.522216796875), (91.054962158203125, 62284.17578125), (107.05001068115234, 6611.7744140625), (119.04972839355469, 297120.15625), (120.05281829833984, 5881.27294921875), (123.84264373779297, 2977.941162109375), (132.08132934570312, 5665.90283203125), (134.995361328125, 3164.21533203125), (135.54336547851562, 5298.796875), (137.05966186523438, 3427.926025390625), (146.05342102050781, 3055.780029296875), (147.04450988769531, 5414289.5), (148.04783630371094, 246606.953125), (159.06863403320312, 5548.46044921875), (160.07618713378906, 533627.625), (161.07936096191406, 29878.583984375), (164.07127380371094, 5533.8203125), (165.72933959960938, 3022.65087890625), (175.08805847167969, 4030.484619140625), (177.1029052734375, 178330.0625), (178.10592651367188, 6091.54638671875), (181.05018615722656, 7501.20751953125), (190.84841918945312, 2988.31689453125), (203.08171081542969, 41028.30859375), (208.06318664550781, 4324.95703125), (213.02232360839844, 4025.61474609375), (217.0985107421875, 7204.5830078125), (279.87106323242188, 13281.701171875), (280.86874389648438, 12142.361328125), (305.00051879882812, 6004.44189453125), (306.11331176757812, 90845.6640625), (306.147705078125, 5897.56396484375), (307.114501953125, 7175.568359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JXYUVGGSKHTJHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.89753392949E-3,"JXYUVGGSKHTJHO-UHFFFAOYSA-N",170832,null,null,"No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N",{"$nulls":6},322.131742436,"Untitled","InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N",0,0,0,3063228,"http://pubchem.ncbi.nlm.nih.gov/compound/3063228","wikidata","CHEMBL1196470///VUF8430///VUF 8430///VUF-8430///AC1MI59G///S-(2-guanidylethyl)isothiourea///2-(diaminomethylideneamino)ethylsulfanylmethanimidamide///GTPL1274///S-(2-Guanidinoethyl)isothiourea///2-Guanidinoethyl Carbamimidothioate///BDBM50419443///ZINC13831220///NCGC00167743-01///2-(diaminomethylideneamino)ethyl carbamimidothioate",null,170832,null,null,"No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N",{"$nulls":6},322.131742436,"Untitled","InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N",0,0,0,3063228,"http://pubchem.ncbi.nlm.nih.gov/compound/3063228","wikidata","CHEMBL1196470///VUF8430///VUF 8430///VUF-8430///AC1MI59G///S-(2-guanidylethyl)isothiourea///2-(diaminomethylideneamino)ethylsulfanylmethanimidamide///GTPL1274///S-(2-Guanidinoethyl)isothiourea///2-Guanidinoethyl Carbamimidothioate///BDBM50419443///ZINC13831220///NCGC00167743-01///2-(diaminomethylideneamino)ethyl carbamimidothioate",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
[323,3.5874181,6705008.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.437595367431641, 3610.4365234375), (54.3094482421875, 3511.1728515625), (65.039718627929688, 5819.00439453125), (80.141593933105469, 3601.522216796875), (91.054962158203125, 62284.17578125), (107.05001068115234, 6611.7744140625), (119.04972839355469, 297120.15625), (120.05281829833984, 5881.27294921875), (123.84264373779297, 2977.941162109375), (132.08132934570312, 5665.90283203125), (134.995361328125, 3164.21533203125), (135.54336547851562, 5298.796875), (137.05966186523438, 3427.926025390625), (146.05342102050781, 3055.780029296875), (147.04450988769531, 5414289.5), (148.04783630371094, 246606.953125), (159.06863403320312, 5548.46044921875), (160.07618713378906, 533627.625), (161.07936096191406, 29878.583984375), (164.07127380371094, 5533.8203125), (165.72933959960938, 3022.65087890625), (175.08805847167969, 4030.484619140625), (177.1029052734375, 178330.0625), (178.10592651367188, 6091.54638671875), (181.05018615722656, 7501.20751953125), (190.84841918945312, 2988.31689453125), (203.08171081542969, 41028.30859375), (208.06318664550781, 4324.95703125), (213.02232360839844, 4025.61474609375), (217.0985107421875, 7204.5830078125), (279.87106323242188, 13281.701171875), (280.86874389648438, 12142.361328125), (305.00051879882812, 6004.44189453125), (306.11331176757812, 90845.6640625), (306.147705078125, 5897.56396484375), (307.114501953125, 7175.568359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBONTDYMZATFHX-SXGZLVLDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00686074220322,"YBONTDYMZATFHX-SXGZLVLDSA-N",169312,null,null,"No description","C17H22O6","HMDB36208","http://www.hmdb.ca/metabolites/HMDB36208",null,"InChI=1S/C17H22O6/c1-6-8(2)7-9(3)13-17(5,21)14-11(16(20)22-13)12(18)10(4)15(19)23-14/h7-8,13,18,21H,6H2,1-5H3/b9-7+/t8?,13-,17+/m0/s1","YBONTDYMZATFHX-SXGZLVLDSA-N",{"$nulls":3},"LMFA07010741","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010741",null,322.141638424,"Untitled","InChI=1S/C17H22O6/c1-6-8(2)7-9(3)13-17(5,21)14-11(16(20)22-13)12(18)10(4)15(19)23-14/h7-8,13,18,21H,6H2,1-5H3","YBONTDYMZATFHX-UHFFFAOYSA-N","InChI=1S/C17H22O6/c1-6-8(2)7-9(3)13-17(5,21)14-11(16(20)22-13)12(18)10(4)15(19)23-14/h7-8,13,18,21H,6H2,1-5H3/b9-7+/t8?,13-,17+/m0/s1","YBONTDYMZATFHX-SXGZLVLDSA-N",0,0,0,61408,"http://pubchem.ncbi.nlm.nih.gov/compound/61408","lipidmaps///hmdb","7493-69-8///2-Propenyl 2-ethylbutanoate///Butanoic acid, 2-ethyl-, 2-propenyl ester///UNII-T7177XGV3Q///Butyric acid, 2-ethyl-, allyl ester (8CI)///Butanoic acid, 2-ethyl-, 2-propen-1-yl ester///Allyl 2-ethylbutanoate #///AC1L1V6C///prop-2-enyl 2-ethylbutanoate///SCHEMBL873314///W202908_ALDRICH///FEMA No. 2029///T7177XGV3Q///2-Ethylbutanoic acid allyl ester///CTK2H7258///NBKXNUWCFMZFMM-UHFFFAOYSA-N///prop-2-en-1-yl 2-ethylbutanoate///NSC32637///ZINC1665018///EINECS 231-332-6///NSC 32637///NSC-32637///Butyric acid, 2-ethyl-, allyl ester///CJ-26915///KB-47189///OR021868///Butyric acid, 2-ethyl-, 2-propenyl ester///AI3-24767///FT-0694818",null,169312,null,null,"No description","C17H22O6","HMDB36208","http://www.hmdb.ca/metabolites/HMDB36208",null,"InChI=1S/C17H22O6/c1-6-8(2)7-9(3)13-17(5,21)14-11(16(20)22-13)12(18)10(4)15(19)23-14/h7-8,13,18,21H,6H2,1-5H3/b9-7+/t8?,13-,17+/m0/s1","YBONTDYMZATFHX-SXGZLVLDSA-N",{"$nulls":3},"LMFA07010741","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010741",null,322.141638424,"Untitled","InChI=1S/C17H22O6/c1-6-8(2)7-9(3)13-17(5,21)14-11(16(20)22-13)12(18)10(4)15(19)23-14/h7-8,13,18,21H,6H2,1-5H3","YBONTDYMZATFHX-UHFFFAOYSA-N","InChI=1S/C17H22O6/c1-6-8(2)7-9(3)13-17(5,21)14-11(16(20)22-13)12(18)10(4)15(19)23-14/h7-8,13,18,21H,6H2,1-5H3/b9-7+/t8?,13-,17+/m0/s1","YBONTDYMZATFHX-SXGZLVLDSA-N",0,0,0,61408,"http://pubchem.ncbi.nlm.nih.gov/compound/61408","lipidmaps///hmdb","7493-69-8///2-Propenyl 2-ethylbutanoate///Butanoic acid, 2-ethyl-, 2-propenyl ester///UNII-T7177XGV3Q///Butyric acid, 2-ethyl-, allyl ester (8CI)///Butanoic acid, 2-ethyl-, 2-propen-1-yl ester///Allyl 2-ethylbutanoate #///AC1L1V6C///prop-2-enyl 2-ethylbutanoate///SCHEMBL873314///W202908_ALDRICH///FEMA No. 2029///T7177XGV3Q///2-Ethylbutanoic acid allyl ester///CTK2H7258///NBKXNUWCFMZFMM-UHFFFAOYSA-N///prop-2-en-1-yl 2-ethylbutanoate///NSC32637///ZINC1665018///EINECS 231-332-6///NSC 32637///NSC-32637///Butyric acid, 2-ethyl-, allyl ester///CJ-26915///KB-47189///OR021868///Butyric acid, 2-ethyl-, 2-propenyl ester///AI3-24767///FT-0694818",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
[323,3.5874181,6705008.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.437595367431641, 3610.4365234375), (54.3094482421875, 3511.1728515625), (65.039718627929688, 5819.00439453125), (80.141593933105469, 3601.522216796875), (91.054962158203125, 62284.17578125), (107.05001068115234, 6611.7744140625), (119.04972839355469, 297120.15625), (120.05281829833984, 5881.27294921875), (123.84264373779297, 2977.941162109375), (132.08132934570312, 5665.90283203125), (134.995361328125, 3164.21533203125), (135.54336547851562, 5298.796875), (137.05966186523438, 3427.926025390625), (146.05342102050781, 3055.780029296875), (147.04450988769531, 5414289.5), (148.04783630371094, 246606.953125), (159.06863403320312, 5548.46044921875), (160.07618713378906, 533627.625), (161.07936096191406, 29878.583984375), (164.07127380371094, 5533.8203125), (165.72933959960938, 3022.65087890625), (175.08805847167969, 4030.484619140625), (177.1029052734375, 178330.0625), (178.10592651367188, 6091.54638671875), (181.05018615722656, 7501.20751953125), (190.84841918945312, 2988.31689453125), (203.08171081542969, 41028.30859375), (208.06318664550781, 4324.95703125), (213.02232360839844, 4025.61474609375), (217.0985107421875, 7204.5830078125), (279.87106323242188, 13281.701171875), (280.86874389648438, 12142.361328125), (305.00051879882812, 6004.44189453125), (306.11331176757812, 90845.6640625), (306.147705078125, 5897.56396484375), (307.114501953125, 7175.568359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PCZQIVIHHPZDRR-LLVKDONJSA-O.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.5406829901E-5,"d":"1.54E-05"},"PCZQIVIHHPZDRR-LLVKDONJSA-O",92336,null,null,"No description","C11H27NO6P+",{"$nulls":3},"InChI=1S/C11H26NO6P/c1-6-16-9-11(15-5)10-18-19(13,14)17-8-7-12(2,3)4/h11H,6-10H2,1-5H3/p+1/t11-/m1/s1","PCZQIVIHHPZDRR-LLVKDONJSA-O",{"$nulls":3},"LMGP01040067","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP01040067",null,300.157050634,"[O-(1-O-Ethyl-2-O-methyl-L-glycero-3-phospho)choline]anion","InChI=1S/C11H26NO6P/c1-6-16-9-11(15-5)10-18-19(13,14)17-8-7-12(2,3)4/h11H,6-10H2,1-5H3/p+1","PCZQIVIHHPZDRR-UHFFFAOYSA-O","InChI=1S/C11H26NO6P/c1-6-16-9-11(15-5)10-18-19(13,14)17-8-7-12(2,3)4/h11H,6-10H2,1-5H3/p+1/t11-/m1/s1","PCZQIVIHHPZDRR-LLVKDONJSA-O",0,1,1,9546643,"http://pubchem.ncbi.nlm.nih.gov/compound/9546643","lipidmaps","[O-(1-O-Ethyl-2-O-methyl-L-glycero-3-phospho)choline]anion",null,92336,null,null,"No description","C11H27NO6P+",{"$nulls":3},"InChI=1S/C11H26NO6P/c1-6-16-9-11(15-5)10-18-19(13,14)17-8-7-12(2,3)4/h11H,6-10H2,1-5H3/p+1/t11-/m1/s1","PCZQIVIHHPZDRR-LLVKDONJSA-O",{"$nulls":3},"LMGP01040067","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP01040067",null,300.157050634,"[O-(1-O-Ethyl-2-O-methyl-L-glycero-3-phospho)choline]anion","InChI=1S/C11H26NO6P/c1-6-16-9-11(15-5)10-18-19(13,14)17-8-7-12(2,3)4/h11H,6-10H2,1-5H3/p+1","PCZQIVIHHPZDRR-UHFFFAOYSA-O","InChI=1S/C11H26NO6P/c1-6-16-9-11(15-5)10-18-19(13,14)17-8-7-12(2,3)4/h11H,6-10H2,1-5H3/p+1/t11-/m1/s1","PCZQIVIHHPZDRR-LLVKDONJSA-O",0,1,1,9546643,"http://pubchem.ncbi.nlm.nih.gov/compound/9546643","lipidmaps","[O-(1-O-Ethyl-2-O-methyl-L-glycero-3-phospho)choline]anion",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
[323,3.5908877,12252144,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.4378662109375, 5987.8896484375), (54.136795043945312, 5813.59130859375), (54.493289947509766, 13860.6826171875), (55.935420989990234, 5421.71435546875), (65.039566040039062, 10212.6181640625), (74.49169921875, 6525.2099609375), (75.456718444824219, 5646.0546875), (79.815498352050781, 6593.162109375), (83.703948974609375, 9610.9931640625), (84.937324523925781, 5227.408203125), (91.0550537109375, 89931.609375), (95.152305603027344, 5464.25146484375), (107.04990386962891, 12976.27734375), (110.79832458496094, 5843.81396484375), (119.04971313476562, 432686.84375), (120.05294799804688, 8249.955078125), (132.0810546875, 12188.828125), (135.5439453125, 22805.033203125), (140.07063293457031, 8413.2099609375), (141.78555297851562, 6111.84912109375), (144.0810546875, 8062.63671875), (147.04446411132812, 7621148.0), (148.04791259765625, 363241.40625), (159.06813049316406, 11346.6650390625), (159.09214782714844, 6366.095703125), (160.07614135742188, 767672.0625), (161.07980346679688, 35471.20703125), (164.07072448730469, 6282.36328125), (175.08718872070312, 9803.2451171875), (177.10273742675781, 238546.03125), (177.11689758300781, 10669.98828125), (178.10646057128906, 8014.7470703125), (181.0509033203125, 20960.32421875), (186.21699523925781, 7036.05029296875), (200.345703125, 5923.5224609375), (203.08248901367188, 45739.796875), (243.68148803710938, 5723.509765625), (251.87533569335938, 6021.52294921875), (265.87649536132812, 6744.22509765625), (279.87094116210938, 24635.091796875), (280.86965942382812, 7270.6142578125), (304.9990234375, 46887.78125), (306.11386108398438, 116735.4375), (306.14743041992188, 9937.125), (307.11166381835938, 30454.4375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KUIFHYPNNRVEKZ-VIJRYAKMSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00450650229668,"KUIFHYPNNRVEKZ-VIJRYAKMSA-N",64523,"CHEBI:53609","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53609","A L-threonine derivative that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine.","C12H22N2O8",{"$nulls":3},"InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1","KUIFHYPNNRVEKZ-VIJRYAKMSA-N",{"$nulls":6},322.137615664,"GalNAc(alpha1->O)Thr","InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)","KUIFHYPNNRVEKZ-UHFFFAOYSA-N","InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1","KUIFHYPNNRVEKZ-VIJRYAKMSA-N",0,1,0,10914240,"http://pubchem.ncbi.nlm.nih.gov/compound/10914240","chebi","GalNAc(alpha1->O)Thr///CHEBI:53609///3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine///O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine///Epitope ID:221846///CHEMBL1236350///O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine///O-[2-(Acetylamino)-2-deoxy-alpha-D-galactopyranosyl]-L-threonine",null,64523,"CHEBI:53609","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53609","A L-threonine derivative that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine.","C12H22N2O8",{"$nulls":3},"InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1","KUIFHYPNNRVEKZ-VIJRYAKMSA-N",{"$nulls":6},322.137615664,"GalNAc(alpha1->O)Thr","InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)","KUIFHYPNNRVEKZ-UHFFFAOYSA-N","InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1","KUIFHYPNNRVEKZ-VIJRYAKMSA-N",0,1,0,10914240,"http://pubchem.ncbi.nlm.nih.gov/compound/10914240","chebi","GalNAc(alpha1->O)Thr///CHEBI:53609///3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine///O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine///Epitope ID:221846///CHEMBL1236350///O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine///O-[2-(Acetylamino)-2-deoxy-alpha-D-galactopyranosyl]-L-threonine",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
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(279.87371826171875, 6299.26318359375), (291.1019287109375, 35383.6640625), (306.11309814453125, 132587.34375), (307.11355590820312, 19472.109375), (311.046630859375, 4509.3232421875), (312.56512451171875, 6594.55810546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GSQOBTOAOGXIFL-LFIBNONCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011023927593,"GSQOBTOAOGXIFL-LFIBNONCSA-N",37803,{"$nulls":3},"C19H18N2O3","HMDB31514","http://www.hmdb.ca/metabolites/HMDB31514",null,"InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+","GSQOBTOAOGXIFL-LFIBNONCSA-N",{"$nulls":6},322.131742436,"TYRPHOSTIN AG 555","InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)","GSQOBTOAOGXIFL-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+","GSQOBTOAOGXIFL-LFIBNONCSA-N",0,1,0,5328770,"http://pubchem.ncbi.nlm.nih.gov/compound/5328770","gnps","TYRPHOSTIN AG 555///CHEMBL53898///MLS000069704///Tyrphostin B46///AG-555///SMR000058519///(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide///AG 555///(E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-2-propenamide///133550-34-2///Tyrphostin B-46///Tocris-0618///Tyrphostin deriv. 46///TYRPHOSTINB46///AC1NS5AX///Lopac-T-4818///N-(3-Phenylpropyl)-3,4-dihydroxy-alpha-cyanocinnamide///Lopac0_001158///MLS001076316///SCHEMBL645290///SCHEMBL645291///BDBM4303///cid_5328770///HMS2230N06///ZINC2557957///HSCI1_000030///ZINC02557957///AKOS016368124///CCG-205232///LP01158///NCGC00016028-01///NCGC00016028-02///NCGC00016028-03///NCGC00016028-04///NCGC00016028-05///NCGC00016028-06///NCGC00016028-07///NCGC00016028-08///NCGC00021314-02///NCGC00021314-04///NCGC00021314-05///EU-0101158///T 4818///BRD-K34428485-001-01-0///2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)acrylamide///N-(3-Phenylpropyl)-alpha-cyano-3,4-dihydroxy-trans-cinnamamide///(e)-2-cyano-3-(3,4-dihydroxyphenyl)-n-(3-phenylpropyl)acrylamide///(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide///(E)-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide///2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-, (2E)-///149092-34-2",null,37803,{"$nulls":3},"C19H18N2O3","HMDB31514","http://www.hmdb.ca/metabolites/HMDB31514",null,"InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+","GSQOBTOAOGXIFL-LFIBNONCSA-N",{"$nulls":6},322.131742436,"TYRPHOSTIN AG 555","InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)","GSQOBTOAOGXIFL-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+","GSQOBTOAOGXIFL-LFIBNONCSA-N",0,1,0,5328770,"http://pubchem.ncbi.nlm.nih.gov/compound/5328770","gnps","TYRPHOSTIN AG 555///CHEMBL53898///MLS000069704///Tyrphostin B46///AG-555///SMR000058519///(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide///AG 555///(E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-2-propenamide///133550-34-2///Tyrphostin B-46///Tocris-0618///Tyrphostin deriv. 46///TYRPHOSTINB46///AC1NS5AX///Lopac-T-4818///N-(3-Phenylpropyl)-3,4-dihydroxy-alpha-cyanocinnamide///Lopac0_001158///MLS001076316///SCHEMBL645290///SCHEMBL645291///BDBM4303///cid_5328770///HMS2230N06///ZINC2557957///HSCI1_000030///ZINC02557957///AKOS016368124///CCG-205232///LP01158///NCGC00016028-01///NCGC00016028-02///NCGC00016028-03///NCGC00016028-04///NCGC00016028-05///NCGC00016028-06///NCGC00016028-07///NCGC00016028-08///NCGC00021314-02///NCGC00021314-04///NCGC00021314-05///EU-0101158///T 4818///BRD-K34428485-001-01-0///2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)acrylamide///N-(3-Phenylpropyl)-alpha-cyano-3,4-dihydroxy-trans-cinnamamide///(e)-2-cyano-3-(3,4-dihydroxyphenyl)-n-(3-phenylpropyl)acrylamide///(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide///(E)-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide///2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-, (2E)-///149092-34-2",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
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8898.09375), (119.04963684082031, 433179.0625), (120.05277252197266, 18467.19921875), (121.0654296875, 6296.51953125), (131.04815673828125, 6416.93798828125), (132.08103942871094, 6728.45654296875), (135.11457824707031, 3773.284912109375), (137.05949401855469, 27564.58203125), (144.36990356445312, 3871.46044921875), (147.04434204101562, 8264333.0), (148.04763793945312, 393439.125), (158.308837890625, 4064.47265625), (159.06828308105469, 6339.4775390625), (160.0760498046875, 818538.25), (161.06015014648438, 30877.544921875), (161.07908630371094, 40285.5390625), (164.07073974609375, 17282.802734375), (175.08842468261719, 5548.08740234375), (177.10267639160156, 265264.09375), (178.1055908203125, 17514.970703125), (181.05000305175781, 40225.45703125), (199.07514953613281, 4938.43701171875), (200.07157897949219, 5361.79638671875), (203.08152770996094, 56987.09375), (208.06129455566406, 7766.19775390625), (217.09779357910156, 8477.52734375), (274.26882934570312, 4179.95703125), (279.87371826171875, 6299.26318359375), (291.1019287109375, 35383.6640625), (306.11309814453125, 132587.34375), (307.11355590820312, 19472.109375), (311.046630859375, 4509.3232421875), (312.56512451171875, 6594.55810546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UQGKLARJCHZHSS-QRIDJOKKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00193115053888,"UQGKLARJCHZHSS-QRIDJOKKSA-N",123262,"CHEBI:140261","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140261","A  monocarboxylic acid amide that is the propyl amide of adenosine 5'-carboxylic acid.","C13H18N6O4","HMDB40287","http://www.hmdb.ca/metabolites/HMDB40287",null,"InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1","UQGKLARJCHZHSS-QRIDJOKKSA-N",{"$nulls":6},322.138953056,"Adenosine-5'-(N-propyl)carboxamide","InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)","UQGKLARJCHZHSS-UHFFFAOYSA-N","InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1","UQGKLARJCHZHSS-QRIDJOKKSA-N",0,1,0,3044933,"http://pubchem.ncbi.nlm.nih.gov/compound/3044933","chebi","Adenosine-5'-(N-propyl)carboxamide///CHEMBL1235128///1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-propylribofuranuronamide///CHEBI:140261///N-PROPYL CARBOXYAMIDO ADENOSINE///BRN 0582860///PA7///Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-propyl-///(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide///57872-80-7///AC1MII35///BDBM50389796///NU001703///LS-143781///5'-Oxo-5'-(propylamino)-5'-deoxyadenosine///(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide",null,123262,"CHEBI:140261","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140261","A  monocarboxylic acid amide that is the propyl amide of adenosine 5'-carboxylic acid.","C13H18N6O4","HMDB40287","http://www.hmdb.ca/metabolites/HMDB40287",null,"InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1","UQGKLARJCHZHSS-QRIDJOKKSA-N",{"$nulls":6},322.138953056,"Adenosine-5'-(N-propyl)carboxamide","InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)","UQGKLARJCHZHSS-UHFFFAOYSA-N","InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1","UQGKLARJCHZHSS-QRIDJOKKSA-N",0,1,0,3044933,"http://pubchem.ncbi.nlm.nih.gov/compound/3044933","chebi","Adenosine-5'-(N-propyl)carboxamide///CHEMBL1235128///1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-propylribofuranuronamide///CHEBI:140261///N-PROPYL CARBOXYAMIDO ADENOSINE///BRN 0582860///PA7///Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-propyl-///(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide///57872-80-7///AC1MII35///BDBM50389796///NU001703///LS-143781///5'-Oxo-5'-(propylamino)-5'-deoxyadenosine///(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
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[323,3.5876375,4204645,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.320556640625, 2476.89453125), (56.965866088867188, 3430.01220703125), (65.039520263671875, 4234.6474609375), (65.521141052246094, 2663.288818359375), (84.1214599609375, 2535.9951171875), (87.191848754882812, 2899.343017578125), (91.054740905761719, 32026.564453125), (95.696144104003906, 3328.5380859375), (103.05442047119141, 3319.634765625), (119.04155731201172, 6150.87255859375), (119.04969787597656, 162247.984375), (137.06005859375, 49504.8203125), (147.04449462890625, 2819168.5), (148.04780578613281, 126658.71875), (151.03958129882812, 3953.33740234375), (160.07618713378906, 273120.625), (161.06010437011719, 48898.5625), (161.07987976074219, 14933.2880859375), (173.060791015625, 3912.45751953125), (177.10287475585938, 96384.1328125), (178.10612487792969, 4418.39013671875), (181.05001831054688, 38861.4765625), (190.0640869140625, 4253.1708984375), (190.75544738769531, 3247.427734375), (191.07131958007812, 5031.310546875), (199.07609558105469, 25069.134765625), (203.08332824707031, 19979.08984375), (205.087158203125, 3298.092041015625), (208.06193542480469, 18429.6640625), (231.06355285644531, 8546.2041015625), (231.08334350585938, 12706.4658203125), (246.09249877929688, 4877.14453125), (248.08502197265625, 5367.13232421875), (251.87579345703125, 3953.18408203125), (259.0770263671875, 11899.9580078125), (260.08462524414062, 6829.033203125), (263.10806274414062, 12407.86328125), (276.07974243164062, 5145.06298828125), (279.87149047851562, 6208.48486328125), (280.86904907226562, 12740.2021484375), (282.22152709960938, 3178.794189453125), (291.101806640625, 61948.203125), (292.10897827148438, 15040.044921875), (296.1307373046875, 3713.2578125), (306.11343383789062, 47586.1875), (311.4129638671875, 4638.419921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NXXAXMCWRFDCJQ-DOMZBBRYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000324711972576,"NXXAXMCWRFDCJQ-DOMZBBRYSA-N",84724,"CHEBI:130926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:130926","No description","C16H20N4O2",{"$nulls":3},"InChI=1S/C16H20N4O2/c1-12-7-8-14-9-17-19-20(14)11-22-10-15(18-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,18,21)/t12-,15+/m1/s1","NXXAXMCWRFDCJQ-DOMZBBRYSA-N",{"$nulls":6},300.15862588,"BRD-K95901503-001-02-8","InChI=1S/C16H20N4O2/c1-12-7-8-14-9-17-19-20(14)11-22-10-15(18-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,18,21)","NXXAXMCWRFDCJQ-UHFFFAOYSA-N","InChI=1S/C16H20N4O2/c1-12-7-8-14-9-17-19-20(14)11-22-10-15(18-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,18,21)/t12-,15+/m1/s1","NXXAXMCWRFDCJQ-DOMZBBRYSA-N",0,1,0,54649832,"http://pubchem.ncbi.nlm.nih.gov/compound/54649832","chebi","BRD-K95901503-001-02-8",null,84724,"CHEBI:130926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:130926","No description","C16H20N4O2",{"$nulls":3},"InChI=1S/C16H20N4O2/c1-12-7-8-14-9-17-19-20(14)11-22-10-15(18-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,18,21)/t12-,15+/m1/s1","NXXAXMCWRFDCJQ-DOMZBBRYSA-N",{"$nulls":6},300.15862588,"BRD-K95901503-001-02-8","InChI=1S/C16H20N4O2/c1-12-7-8-14-9-17-19-20(14)11-22-10-15(18-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,18,21)","NXXAXMCWRFDCJQ-UHFFFAOYSA-N","InChI=1S/C16H20N4O2/c1-12-7-8-14-9-17-19-20(14)11-22-10-15(18-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,18,21)/t12-,15+/m1/s1","NXXAXMCWRFDCJQ-DOMZBBRYSA-N",0,1,0,54649832,"http://pubchem.ncbi.nlm.nih.gov/compound/54649832","chebi","BRD-K95901503-001-02-8",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
[323,3.7201643,12850666,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.436260223388672, 10176.4912109375), (54.381973266601562, 15592.080078125), (57.236541748046875, 7410.84765625), (59.061271667480469, 10730.775390625), (59.101947784423828, 7823.06396484375), (91.054725646972656, 74539.0703125), (103.81317901611328, 7818.86767578125), (119.0494384765625, 381115.6875), (128.53057861328125, 9847.9921875), (137.05953979492188, 15720.451171875), (144.08024597167969, 9611.5859375), (147.04414367675781, 6853816.5), (148.04739379882812, 345914.34375), (160.07577514648438, 644740.125), (161.07917785644531, 34657.125), (174.01136779785156, 8473.9775390625), (177.10226440429688, 224770.046875), (177.11627197265625, 13688.9208984375), (178.10511779785156, 11243.4033203125), (184.07597351074219, 12330.419921875), (192.87236022949219, 9241.0068359375), (203.0816650390625, 61015.32421875), (227.08192443847656, 46064.63671875), (228.08506774902344, 130515.1875), (229.08721923828125, 34574.15625), (291.10342407226562, 14031.2626953125), (306.11154174804688, 100073.796875), (307.11712646484375, 11246.6669921875), (322.12661743164062, 32744.853515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XQSBWXOTJCKMTA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.103823281838,"XQSBWXOTJCKMTA-UHFFFAOYSA-N",143065,"CHEBI:105417","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:105417","A derivative of eugenol carrying a methyl substituent at the 3-position.","C19H15NO3",{"$nulls":3},"InChI=1S/C19H15NO3/c21-17(19-11-6-14-22-19)12-13-20-16-9-4-5-10-18(16)23-15-7-2-1-3-8-15/h1-14,20H","XQSBWXOTJCKMTA-UHFFFAOYSA-N",{"$nulls":6},305.10519334,"AC1LJ74U","InChI=1S/C19H15NO3/c21-17(19-11-6-14-22-19)12-13-20-16-9-4-5-10-18(16)23-15-7-2-1-3-8-15/h1-14,20H","XQSBWXOTJCKMTA-UHFFFAOYSA-N","InChI=1S/C19H15NO3/c21-17(19-11-6-14-22-19)12-13-20-16-9-4-5-10-18(16)23-15-7-2-1-3-8-15/h1-14,20H","XQSBWXOTJCKMTA-UHFFFAOYSA-N",0,1,0,969659,"http://pubchem.ncbi.nlm.nih.gov/compound/969659","chebi","AC1LJ74U///MCULE-3130376152///1-(furan-2-yl)-3-(2-phenoxyanilino)prop-2-en-1-one///(2E)-1-(furan-2-yl)-3-[(2-phenoxyphenyl)amino]prop-2-en-1-one",null,143065,"CHEBI:105417","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:105417","A derivative of eugenol carrying a methyl substituent at the 3-position.","C19H15NO3",{"$nulls":3},"InChI=1S/C19H15NO3/c21-17(19-11-6-14-22-19)12-13-20-16-9-4-5-10-18(16)23-15-7-2-1-3-8-15/h1-14,20H","XQSBWXOTJCKMTA-UHFFFAOYSA-N",{"$nulls":6},305.10519334,"AC1LJ74U","InChI=1S/C19H15NO3/c21-17(19-11-6-14-22-19)12-13-20-16-9-4-5-10-18(16)23-15-7-2-1-3-8-15/h1-14,20H","XQSBWXOTJCKMTA-UHFFFAOYSA-N","InChI=1S/C19H15NO3/c21-17(19-11-6-14-22-19)12-13-20-16-9-4-5-10-18(16)23-15-7-2-1-3-8-15/h1-14,20H","XQSBWXOTJCKMTA-UHFFFAOYSA-N",0,1,0,969659,"http://pubchem.ncbi.nlm.nih.gov/compound/969659","chebi","AC1LJ74U///MCULE-3130376152///1-(furan-2-yl)-3-(2-phenoxyanilino)prop-2-en-1-one///(2E)-1-(furan-2-yl)-3-[(2-phenoxyphenyl)amino]prop-2-en-1-one",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
[323,3.548618,45134176,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.806655883789062, 19118.001953125), (58.276470184326172, 17505.2109375), (65.039535522460938, 118382.421875), (75.673057556152344, 15958.86328125), (91.054779052734375, 492593.46875), (96.536544799804688, 18766.724609375), (107.04966735839844, 38447.47265625), (116.35616302490234, 19642.462890625), (119.04943084716797, 2613465.75), (120.0526123046875, 126119.34375), (128.09280395507812, 18272.845703125), (132.08111572265625, 93744.09375), (137.05943298339844, 24043.4609375), (144.08119201660156, 102319.5546875), (147.04408264160156, 46386896.0), (148.04739379882812, 2268093.25), (160.07569885253906, 4444285.0), (161.06007385253906, 26129.98046875), (161.07899475097656, 219506.84375), (164.07096862792969, 27354.955078125), (175.08692932128906, 35621.8359375), (177.10243225097656, 1379861.75), (178.10565185546875, 47859.796875), (200.07083129882812, 34675.0859375), (203.08139038085938, 333962.0625), (217.09658813476562, 45026.6875), (287.210205078125, 19740.78125), (291.10202026367188, 35494.48828125), (305.12933349609375, 24726.162109375), (306.11233520507812, 654724.875), (307.1097412109375, 204751.921875), (322.18942260742188, 32274.779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WFTQEKLALHHTOX-UGSOOPFHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00360926644401,"WFTQEKLALHHTOX-UGSOOPFHSA-N",185749,"CHEBI:65027///CHEBI:65002","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65027///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65002","No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)/t13-,18-/m0/s1","WFTQEKLALHHTOX-UGSOOPFHSA-N",null,"C17581","http://www.genome.jp/dbget-bin/www_bget?C17581",null,null,"CPD-14123",322.131742436,"Untitled","InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)","WFTQEKLALHHTOX-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)/t13-,18-/m0/s1","WFTQEKLALHHTOX-UGSOOPFHSA-N",0,0,0,46173947,"http://pubchem.ncbi.nlm.nih.gov/compound/46173947","chebi///metacyc","2-Deoxy-3-keto-scyllo-inosamine///3-Amino-2,3-dideoxy-scyllo-inosose///(2S,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexanone///CHEBI:65027///6-Amino-1,6-dideoxy-D-myo-2-inosose///C17581",null,185749,"CHEBI:65027///CHEBI:65002","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65027///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65002","No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)/t13-,18-/m0/s1","WFTQEKLALHHTOX-UGSOOPFHSA-N",null,"C17581","http://www.genome.jp/dbget-bin/www_bget?C17581",null,null,"CPD-14123",322.131742436,"Untitled","InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)","WFTQEKLALHHTOX-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)/t13-,18-/m0/s1","WFTQEKLALHHTOX-UGSOOPFHSA-N",0,0,0,46173947,"http://pubchem.ncbi.nlm.nih.gov/compound/46173947","chebi///metacyc","2-Deoxy-3-keto-scyllo-inosamine///3-Amino-2,3-dideoxy-scyllo-inosose///(2S,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexanone///CHEBI:65027///6-Amino-1,6-dideoxy-D-myo-2-inosose///C17581",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
[323,3.548618,45134176,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.806655883789062, 19118.001953125), (58.276470184326172, 17505.2109375), (65.039535522460938, 118382.421875), (75.673057556152344, 15958.86328125), (91.054779052734375, 492593.46875), (96.536544799804688, 18766.724609375), (107.04966735839844, 38447.47265625), (116.35616302490234, 19642.462890625), (119.04943084716797, 2613465.75), (120.0526123046875, 126119.34375), (128.09280395507812, 18272.845703125), (132.08111572265625, 93744.09375), (137.05943298339844, 24043.4609375), (144.08119201660156, 102319.5546875), (147.04408264160156, 46386896.0), (148.04739379882812, 2268093.25), (160.07569885253906, 4444285.0), (161.06007385253906, 26129.98046875), (161.07899475097656, 219506.84375), (164.07096862792969, 27354.955078125), (175.08692932128906, 35621.8359375), (177.10243225097656, 1379861.75), (178.10565185546875, 47859.796875), (200.07083129882812, 34675.0859375), (203.08139038085938, 333962.0625), (217.09658813476562, 45026.6875), (287.210205078125, 19740.78125), (291.10202026367188, 35494.48828125), (305.12933349609375, 24726.162109375), (306.11233520507812, 654724.875), (307.1097412109375, 204751.921875), (322.18942260742188, 32274.779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MPHPHYZQRGLTBO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000180467965992,"MPHPHYZQRGLTBO-UHFFFAOYSA-N",76089,"CHEBI:38010","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38010","A member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid.","C16H20N4O2",{"$nulls":3},"InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3","MPHPHYZQRGLTBO-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030446","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030446",null,300.15862588,"Azapropazone","InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3","MPHPHYZQRGLTBO-UHFFFAOYSA-N","InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3","MPHPHYZQRGLTBO-UHFFFAOYSA-N",0,1,0,26098,"http://pubchem.ncbi.nlm.nih.gov/compound/26098","gnps///chebi","Azapropazone///APAZONE///Azapropazonum///Cinnopropazone///Azapropazona///Prolixan///Rheumox///Azapropazon///Cinnamin///Mitrolan///Sinnamin///Prolix///Xani///Azapropazone (anhydrous)///Prolixan 300///MI 85///AHR 3018///AHR-3018///Mi-85///13539-59-8///Apazone [USAN]///NSC-102824///Azapropazon [German]///5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione///Azapropazonum [INN-Latin]///NSC 102824///Azapropazona [INN-Spanish]///3-Dimethylamino-7-methyl-1,2-(n-propylmalonyl)-1,2-dihydro-1,2,4-benzotriazine///MLS002703748///CHEBI:38010///C16H20N4O2///Apazone (USAN)///EINECS 236-913-8///1,2-Dihydro-3-dimethylamino-7-methyl-1,2-(propylmalonyl)-1,2,4-benzotriazine///NSC102824///Azapropazon (German)///BRN 0623763///1H-Pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione, 5-(dimethylamino)-9-methyl-2-propyl-///5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione///1H-Pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione, 5-(dimethylamino)-9-methyl-2-propyl-///SMR001233401///NCGC00016701-01///Prolixan (TN)///Azapropazone (INN)///CAS-13539-59-8///Tolyprin (Salt/Mix)///AC1L1AEO///Prestwick0_001003///Prestwick1_001003///Prestwick2_001003",null,76089,"CHEBI:38010","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38010","A member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid.","C16H20N4O2",{"$nulls":3},"InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3","MPHPHYZQRGLTBO-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030446","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030446",null,300.15862588,"Azapropazone","InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3","MPHPHYZQRGLTBO-UHFFFAOYSA-N","InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3","MPHPHYZQRGLTBO-UHFFFAOYSA-N",0,1,0,26098,"http://pubchem.ncbi.nlm.nih.gov/compound/26098","gnps///chebi","Azapropazone///APAZONE///Azapropazonum///Cinnopropazone///Azapropazona///Prolixan///Rheumox///Azapropazon///Cinnamin///Mitrolan///Sinnamin///Prolix///Xani///Azapropazone (anhydrous)///Prolixan 300///MI 85///AHR 3018///AHR-3018///Mi-85///13539-59-8///Apazone [USAN]///NSC-102824///Azapropazon [German]///5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione///Azapropazonum [INN-Latin]///NSC 102824///Azapropazona [INN-Spanish]///3-Dimethylamino-7-methyl-1,2-(n-propylmalonyl)-1,2-dihydro-1,2,4-benzotriazine///MLS002703748///CHEBI:38010///C16H20N4O2///Apazone (USAN)///EINECS 236-913-8///1,2-Dihydro-3-dimethylamino-7-methyl-1,2-(propylmalonyl)-1,2,4-benzotriazine///NSC102824///Azapropazon (German)///BRN 0623763///1H-Pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione, 5-(dimethylamino)-9-methyl-2-propyl-///5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione///1H-Pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione, 5-(dimethylamino)-9-methyl-2-propyl-///SMR001233401///NCGC00016701-01///Prolixan (TN)///Azapropazone (INN)///CAS-13539-59-8///Tolyprin 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46///TYRPHOSTINB46///AC1NS5AX///Lopac-T-4818///N-(3-Phenylpropyl)-3,4-dihydroxy-alpha-cyanocinnamide///Lopac0_001158///MLS001076316///SCHEMBL645290///SCHEMBL645291///BDBM4303///cid_5328770///HMS2230N06///ZINC2557957///HSCI1_000030///ZINC02557957///AKOS016368124///CCG-205232///LP01158///NCGC00016028-01///NCGC00016028-02///NCGC00016028-03///NCGC00016028-04///NCGC00016028-05///NCGC00016028-06///NCGC00016028-07///NCGC00016028-08///NCGC00021314-02///NCGC00021314-04///NCGC00021314-05///EU-0101158///T 4818///BRD-K34428485-001-01-0///2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)acrylamide///N-(3-Phenylpropyl)-alpha-cyano-3,4-dihydroxy-trans-cinnamamide///(e)-2-cyano-3-(3,4-dihydroxyphenyl)-n-(3-phenylpropyl)acrylamide///(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide///(E)-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide///2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-, (2E)-///149092-34-2",null,10022,"D","GenotypeAN2",25055.13379,9574.53477246,2.61685130248,0.0472770598264,"323.1475@5.56",0.278698327055,5.56]
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#///(5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)tetradecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one///(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one///Cholestanone, (5.alpha.)-///Cholestan-3-one, (5.alpha.)-///5a-Cholestanone///5alpha-Coprostanone///(5alpha)-Cholestanone///5.alpha.-Cholestanone///5-a-Cholestan-3-one///3-Keto-5|A-cholestane///5a(H)-Cholestan-3-one///bmse000489///(5alpha)-Cholestan-3-one///AC1L3NH4///5.alpha.-Cholestane-3-one///Cholestan-3-one, (5a)-///5-.alpha.-Cholestan-3-one///C8128_SIGMA///CHEMBL69941///(5.alpha.)-Cholestan-3-one///SCHEMBL3685261///5alpha-Cholestan-3-one (8CI)///CTK1H0445///HMDB00871///ZINC3860283///AR-1I2704///LMST01010174///MFCD00065901///NSC 11920///ZINC03860283///(5a,17b)-17-Octylandrostan-3-one///AKOS025295477///Cholestan-3-one, (5alpha)- 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P///5-cholestene-3beta-ol///PubChem19974///AC1L1LKO///AC1Q1PAZ///Cholesterol [USAN:JAN]///Cholesterol (JP16/NF)///DSSTox_CID_2401///Phospholipon & Cholesterol///Delta5-Cholesten-3beta-ol///Epitope ID:150761///3beta-cholest-5-en-3-ol///DSSTox_RID_76573///BIDD:PXR0095///Cholesterol [BAN:JAN:NF]///DSSTox_GSID_22401///47127U_SUPELCO///5:6-Cholesten-3.beta.-ol///KSC497S9L///BIDD:ER0548///C1231_SIGMA///C3045_SIGMA///C3137_SIGMA///C8503_SIGMA///C8667_SIGMA///S5442_SIGMA///SyntheChol(R) NS0 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(3-.beta.)-///CS-5106///CS-O-06238///MCULE-6413140986///CAS-57-88-5///SMP1_000069///NCGC00159351-03///AN-23591///BT000660///CJ-11010///KB-48897///LP110924///LS-53159///PL001860///sterol;Cholesterin,Cholest-5-en-3beta-ol///TL8003721///TR-020177///FT-0623719///FT-0665019///ST24045331///(3beta,14beta,17alpha)-cholest-5-en-3-ol///1889-EP2269610A2///1889-EP2269977A2///1889-EP2269989A1///1889-EP2269990A1///1889-EP2270011A1///1889-EP2270505A1///1889-EP2272822A1///1889-EP2272825A2///1889-EP2272834A1///1889-EP2272841A1///1889-EP2272843A1///1889-EP2274983A1///1889-EP2275105A1///1889-EP2277507A1///1889-EP2277565A2///1889-EP2277566A2///1889-EP2277567A1///1889-EP2277568A2///1889-EP2277569A2///1889-EP2277570A2///1889-EP2277865A1///1889-EP2280001A1///1889-EP2280282A1///1889-EP2281817A1///1889-EP2281824A1///1889-EP2281899A2///1889-EP2284157A1///1889-EP2284158A1///1889-EP2286795A1///1889-EP2287165A2///1889-EP2287166A2///1889-EP2289510A1///1889-EP2289883A1///1889-EP2292228A1///1889-EP2292234A1///1889-EP2292280A1///1889-EP2292596A2///1889-EP2292612A2///1889-EP2292620A2///1889-EP2295406A1///1889-EP2295409A1///1889-EP2295411A1///1889-EP2295417A1///1889-EP2295429A1///1889-EP2295439A1///1889-EP2298312A1///1889-EP2298728A1///1889-EP2298731A1///1889-EP2298735A1///1889-EP2298742A1///1889-EP2298745A1///1889-EP2298747A1///1889-EP2298772A1///1889-EP2298776A1///1889-EP2298779A1///1889-EP2301923A1///1889-EP2301929A1///1889-EP2301935A1///1889-EP2301936A1///1889-EP2305648A1///1889-EP2305668A1///1889-EP2305674A1///1889-EP2305695A2///1889-EP2305696A2///1889-EP2305697A2///1889-EP2305698A2///1889-EP2305825A1///1889-EP2308479A2///1889-EP2308838A1///1889-EP2308839A1///1889-EP2308858A1///1889-EP2309584A1///1889-EP2311811A1///1889-EP2311816A1///1889-EP2311817A1///1889-EP2311821A1///1889-EP2311823A1///1889-EP2311825A1///1889-EP2311836A1///1889-EP2311841A1///1889-EP2314295A1///1889-EP2314576A1///1889-EP2314588A1///1889-EP2314593A1///1889-EP2316457A1///1889-EP2316458A1///1889-EP2316470A2///1889-EP2316825A1///1889-EP2316826A1///1889-EP2316827A1///1889-EP2316828A1///1889-EP2377510A1///C00187///D00040///EC 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group.","C27H46O",{"$nulls":3},"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","HVYWMOMLDIMFJA-DPAQBDIFSA-N",null,"C00187","http://www.genome.jp/dbget-bin/www_bget?C00187","LMST01010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010001","CHOLESTEROL",386.354866092,"cholesterol","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3","HVYWMOMLDIMFJA-UHFFFAOYSA-N","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","HVYWMOMLDIMFJA-DPAQBDIFSA-N",0,1,0,5997,"http://pubchem.ncbi.nlm.nih.gov/compound/5997","lipidmaps///wikidata///metacyc///chebi","cholesterol///Cholesterin///57-88-5///Cholesteryl alcohol///Cholest-5-en-3beta-ol///Cholestrin///Cordulan///Dusoline///Dusoran///Cholesterine///Cholestrol///Hydrocerin///Dythol///Kathro///Lanol///Provitamin D///Cholesterol base H///Lidinite///Nimco cholesterol base H///Lidinit///Tegolan///5-Cholesten-3beta-ol///Wool alcohols B. P.///(3beta)-cholest-5-en-3-ol///5:6-Cholesten-3beta-ol///Cholest-5-en-3-beta-ol///Tegolan (VAN)///3beta-Hydroxy-5-cholestene///3beta-Hydroxycholest-5-ene///Cholest-5-en-3-ol///Cholest-5-en-3-ol (3beta)-///(-)-Cholesterol///3-beta-Hydroxycholest-5-ene///CCRIS 2834///5-Cholesten-3B-ol///CHEBI:16113///HSDB 7106///Nimco cholesterol base No. 712///5:6-Cholesten-3-ol///delta(sup 5)-Cholesten-3-beta-ol///NSC 8798///5-Cholesten-3.beta.-ol///Cholest-5-en-3.beta.-ol///UNII-97C5T2UQ7J///Epicholesterol///5,6-Cholesten-3.beta.-ol///Dastar///3.beta.-Hydroxycholest-5-ene///AI3-03112///97C5T2UQ7J///Fancol CH///NSC8798///Cholest-5-en-3-ol, (3beta)-///HVYWMOMLDIMFJA-DPAQBDIFSA-N///Cholesterol solution///EINECS 200-353-2///(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///80356-14-5///NCGC00159351-02///epicholesterin///Cholest-5-en-3-ol (3.beta.)-///20-epi-cholesterol///20-iso-cholesterol///Liquid crystal CN/9///(+)-ent-Cholesterol///cholest-5-en-3b-ol///(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///CLR///(3b)-cholest-5-en-3-ol///20bFH-cholest-5-en-3b-ol///CHEMBL112570///(20bFH)-cholest-5-en-3b-ol///Cholesteril///Cholesterinum///Cholesterolum///.DELTA.5-Cholesten-3-.beta.-ol///1zhy///SyntheChol(R)///Cholest-5-en-3-ol, (3.beta.)- #///Cholesterol (TN)///(3H)-Cholesterol///Synthetic cholesterol///Wool alcohols B. P///5-cholestene-3beta-ol///PubChem19974///AC1L1LKO///AC1Q1PAZ///Cholesterol [USAN:JAN]///Cholesterol (JP16/NF)///DSSTox_CID_2401///Phospholipon & Cholesterol///Delta5-Cholesten-3beta-ol///Epitope ID:150761///3beta-cholest-5-en-3-ol///DSSTox_RID_76573///BIDD:PXR0095///Cholesterol [BAN:JAN:NF]///DSSTox_GSID_22401///47127U_SUPELCO///5:6-Cholesten-3.beta.-ol///KSC497S9L///BIDD:ER0548///C1231_SIGMA///C3045_SIGMA///C3137_SIGMA///C8503_SIGMA///C8667_SIGMA///S5442_SIGMA///SyntheChol(R) NS0 Supplement///20808_RIEDEL///GTPL2718///14606_FLUKA///20808_SIGMA///26732_FLUKA///26740_FLUKA///26740_SIGMA///BDBM20192///CTK3J7995///BB_NC-0135///(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///HY-N0322///NSC-8798///ZINC3875383///Tox21_111595///ANW-32821///CMC_13392///LMST01010001///MFCD00003646///SBB058670///ZINC03875383///AKOS005267135///Cholest-5-en-3-ol, (3-.beta.)-///CS-5106///CS-O-06238///MCULE-6413140986///CAS-57-88-5///SMP1_000069///NCGC00159351-03///AN-23591///BT000660///CJ-11010///KB-48897///LP110924///LS-53159///PL001860///sterol;Cholesterin,Cholest-5-en-3beta-ol///TL8003721///TR-020177///FT-0623719///FT-0665019///ST24045331///(3beta,14beta,17alpha)-cholest-5-en-3-ol///1889-EP2269610A2///1889-EP2269977A2///1889-EP2269989A1///1889-EP2269990A1///1889-EP2270011A1///1889-EP2270505A1///1889-EP2272822A1///1889-EP2272825A2///1889-EP2272834A1///1889-EP2272841A1///1889-EP2272843A1///1889-EP2274983A1///1889-EP2275105A1///1889-EP2277507A1///1889-EP2277565A2///1889-EP2277566A2///1889-EP2277567A1///1889-EP2277568A2///1889-EP2277569A2///1889-EP2277570A2///1889-EP2277865A1///1889-EP2280001A1///1889-EP2280282A1///1889-EP2281817A1///1889-EP2281824A1///1889-EP2281899A2///1889-EP2284157A1///1889-EP2284158A1///1889-EP2286795A1///1889-EP2287165A2///1889-EP2287166A2///1889-EP2289510A1///1889-EP2289883A1///1889-EP2292228A1///1889-EP2292234A1///1889-EP2292280A1///1889-EP2292596A2///1889-EP2292612A2///1889-EP2292620A2///1889-EP2295406A1///1889-EP2295409A1///1889-EP2295411A1///1889-EP2295417A1///1889-EP2295429A1///1889-EP2295439A1///1889-EP2298312A1///1889-EP2298728A1///1889-EP2298731A1///1889-EP2298735A1///1889-EP2298742A1///1889-EP2298745A1///1889-EP2298747A1///1889-EP2298772A1///1889-EP2298776A1///1889-EP2298779A1///1889-EP2301923A1///1889-EP2301929A1///1889-EP2301935A1///1889-EP2301936A1///1889-EP2305648A1///1889-EP2305668A1///1889-EP2305674A1///1889-EP2305695A2///1889-EP2305696A2///1889-EP2305697A2///1889-EP2305698A2///1889-EP2305825A1///1889-EP2308479A2///1889-EP2308838A1///1889-EP2308839A1///1889-EP2308858A1///1889-EP2309584A1///1889-EP2311811A1///1889-EP2311816A1///1889-EP2311817A1///1889-EP2311821A1///1889-EP2311823A1///1889-EP2311825A1///1889-EP2311836A1///1889-EP2311841A1///1889-EP2314295A1///1889-EP2314576A1///1889-EP2314588A1///1889-EP2314593A1///1889-EP2316457A1///1889-EP2316458A1///1889-EP2316470A2///1889-EP2316825A1///1889-EP2316826A1///1889-EP2316827A1///1889-EP2316828A1///1889-EP2377510A1///C00187///D00040///EC 200-353-2///Z-0798///Cholest-5-en-3-ol (3beta)-, labeled with tritium///W-105431///5BBA213B-ECF4-44AF-8AAF-8A0120F2F886///WLN: L E5 B666 LUTJ A1 E1 FY1&3Y1&1 OQ///S4154,57-88-5///(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol///(1S,2R,5S,10S,11S,14R,15R)-2,15-DIMETHYL-14-[(2R)-6-METHYLHEPTAN-2-YL]TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-7-EN-5-OL///(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-7-en-5-ol///(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol///14-((1R)-1,5-dimethylhexyl)(1S,5S,10S,11S,2R,14R,15R)-2,15-dimethyltetracyclo[ 8.7.0.0<2,7>.0<11,15>]heptadec-7-en-5-ol///209124-38-9///218965-24-3///22243-67-0///262418-13-3///378185-03-6///676322-57-9///732297-95-9///793670-51-6///80356-33-8///849593-11-9///856708-55-9",null,2500,"D","GenotypeAN2",6112258.63433,2083007.04312,2.93434371934,0.0324687882028,"409.3472@9.21",0.231956627562,9.21]
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description","C29H44O",{"$nulls":3},"InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,15,19-21,23,25-26,30H,7,12-14,16-18H2,1-6H3/b9-8+/t20-,21-,23+,25?,26?,28?,29?/m1/s1","RBKDJWIIGGRRML-HILZQROMSA-N",{"$nulls":6},408.339216028,"Untitled","InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,15,19-21,23,25-26,30H,7,12-14,16-18H2,1-6H3","RBKDJWIIGGRRML-UHFFFAOYSA-N","InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,15,19-21,23,25-26,30H,7,12-14,16-18H2,1-6H3/b9-8+/t20-,21-,23+,25?,26?,28?,29?/m1/s1","RBKDJWIIGGRRML-HILZQROMSA-N",0,0,0,44505226,"http://pubchem.ncbi.nlm.nih.gov/compound/44505226","chebi","BRD-K66463856-001-01-9",null,183245,"CHEBI:113322","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:113322","No description","C29H44O",{"$nulls":3},"InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,15,19-21,23,25-26,30H,7,12-14,16-18H2,1-6H3/b9-8+/t20-,21-,23+,25?,26?,28?,29?/m1/s1","RBKDJWIIGGRRML-HILZQROMSA-N",{"$nulls":6},408.339216028,"Untitled","InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,15,19-21,23,25-26,30H,7,12-14,16-18H2,1-6H3","RBKDJWIIGGRRML-UHFFFAOYSA-N","InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,15,19-21,23,25-26,30H,7,12-14,16-18H2,1-6H3/b9-8+/t20-,21-,23+,25?,26?,28?,29?/m1/s1","RBKDJWIIGGRRML-HILZQROMSA-N",0,0,0,44505226,"http://pubchem.ncbi.nlm.nih.gov/compound/44505226","chebi","BRD-K66463856-001-01-9",null,2500,"D","GenotypeAN2",6112258.63433,2083007.04312,2.93434371934,0.0324687882028,"409.3472@9.21",0.231956627562,9.21]
[409,9.3968873,422017.84375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.565826416015625, 1783.74169921875), (52.205326080322266, 1949.3839111328125), (53.246536254882812, 2074.31640625), (53.739158630371094, 1811.703857421875), (55.055171966552734, 8712.4345703125), (57.070896148681641, 4085.293212890625), (65.122734069824219, 2056.33203125), (69.070625305175781, 11946.8076171875), (81.070556640625, 10078.9482421875), (83.086395263671875, 42473.6953125), (97.101966857910156, 3016.126220703125), (155.94696044921875, 2303.853759765625), (174.23199462890625, 2198.30322265625), (193.58807373046875, 2797.868896484375), (212.983642578125, 3573.09521484375), (244.79682922363281, 2284.224609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PESKGJQREUXSRR-JDIFZLMISA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00935880585059,"PESKGJQREUXSRR-JDIFZLMISA-N",92823,"CHEBI:16074","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16074","A 3-oxo steroid that is 5beta-cholestane substituted by an oxo group at position 3.","C27H46O","HMDB11182","http://www.hmdb.ca/metabolites/HMDB11182",null,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1","PESKGJQREUXSRR-JDIFZLMISA-N",null,"C03091","http://www.genome.jp/dbget-bin/www_bget?C03091","LMST01010205","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010205","CPD-1082",386.354866092,"5beta-Cholestan-3-one","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3","PESKGJQREUXSRR-UHFFFAOYSA-N","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1","PESKGJQREUXSRR-JDIFZLMISA-N",0,1,0,92132,"http://pubchem.ncbi.nlm.nih.gov/compound/92132","chebi///lipidmaps///metacyc///hmdb","5beta-Cholestan-3-one///Coprostan-3-one///5beta-cholestanone///601-53-6///3-Keto-5beta-cholestane///(5|A)-cholestan-3-one///CHEBI:16074///Coprostanone///5beta Cholestanone///beta-cholestan-3-one///5B-Cholestan-3-one///(5b)-Coprostan-3-one///AC1L3NHG///5-beta-Cholestan-3-one///UNII-H6B6EPA52O///Cholestan-3-one, (5b)-///H6B6EPA52O///CHEMBL69851///SCHEMBL3034745///HMDB11182///KST-1A6570///ZINC4096020///EINECS 210-003-0///AR-1A6674///LMST01010205///ZINC04096020///Cholestan-3-one, (5beta)- (9CI)///NSC 119031///AK395798///PL001786///DB-053542///C03091///(1S,2S,7R,10R,11S,14R,15R)-2,15-DIMETHYL-14-[(2R)-6-METHYLHEPTAN-2-YL]TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECAN-5-ONE///(5R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)tetradecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one///(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one",null,92823,"CHEBI:16074","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16074","A 3-oxo steroid that is 5beta-cholestane substituted by an oxo group at position 3.","C27H46O","HMDB11182","http://www.hmdb.ca/metabolites/HMDB11182",null,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1","PESKGJQREUXSRR-JDIFZLMISA-N",null,"C03091","http://www.genome.jp/dbget-bin/www_bget?C03091","LMST01010205","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010205","CPD-1082",386.354866092,"5beta-Cholestan-3-one","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3","PESKGJQREUXSRR-UHFFFAOYSA-N","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1","PESKGJQREUXSRR-JDIFZLMISA-N",0,1,0,92132,"http://pubchem.ncbi.nlm.nih.gov/compound/92132","chebi///lipidmaps///metacyc///hmdb","5beta-Cholestan-3-one///Coprostan-3-one///5beta-cholestanone///601-53-6///3-Keto-5beta-cholestane///(5|A)-cholestan-3-one///CHEBI:16074///Coprostanone///5beta Cholestanone///beta-cholestan-3-one///5B-Cholestan-3-one///(5b)-Coprostan-3-one///AC1L3NHG///5-beta-Cholestan-3-one///UNII-H6B6EPA52O///Cholestan-3-one, (5b)-///H6B6EPA52O///CHEMBL69851///SCHEMBL3034745///HMDB11182///KST-1A6570///ZINC4096020///EINECS 210-003-0///AR-1A6674///LMST01010205///ZINC04096020///Cholestan-3-one, (5beta)- (9CI)///NSC 119031///AK395798///PL001786///DB-053542///C03091///(1S,2S,7R,10R,11S,14R,15R)-2,15-DIMETHYL-14-[(2R)-6-METHYLHEPTAN-2-YL]TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECAN-5-ONE///(5R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)tetradecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one///(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one",null,2500,"D","GenotypeAN2",6112258.63433,2083007.04312,2.93434371934,0.0324687882028,"409.3472@9.21",0.231956627562,9.21]
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(67.055229187011719, 3914.537109375), (69.067085266113281, 5137.4267578125), (69.070846557617188, 116111.3984375), (71.086502075195312, 22144.357421875), (74.060859680175781, 2841.9228515625), (79.055030822753906, 3167.696533203125), (81.065933227539062, 2723.9091796875), (81.07073974609375, 83772.53125), (83.086380004882812, 615822.4375), (84.089637756347656, 15624.1962890625), (87.303459167480469, 2478.643310546875), (91.333518981933594, 2471.13232421875), (93.070480346679688, 3316.824951171875), (95.086326599121094, 30972.51171875), (97.101936340332031, 43959.00390625), (107.08616638183594, 5855.3408203125), (109.10193634033203, 20711.189453125), (119.08634948730469, 2696.080322265625), (121.06534576416016, 130967.3046875), (121.10203552246094, 11267.0888671875), (123.11756134033203, 12394.41796875), (126.91135406494141, 2226.217041015625), (133.10174560546875, 3054.757080078125), (135.08074951171875, 15569.7919921875), (135.11727905273438, 29940.169921875), (139.14851379394531, 38567.27734375), (147.08091735839844, 14985.1611328125), (147.11747741699219, 3605.773681640625), (149.09693908691406, 2494.591064453125), (149.13298034667969, 13609.97265625), (161.09664916992188, 10092.6279296875), (163.14889526367188, 10540.7421875), (173.09687805175781, 10862.822265625), (177.16456604003906, 10832.0244140625), (191.18070983886719, 19124.0859375), (201.127197265625, 3385.358154296875), (203.18099975585938, 4836.205078125), (215.14436340332031, 4581.431640625), (217.15911865234375, 4797.7626953125), (217.19395446777344, 2821.769287109375), (241.23658752441406, 2500.40771484375), (249.86734008789062, 2793.826416015625), (255.17439270019531, 2831.098388671875), (269.190185546875, 18406.671875), (271.20501708984375, 3795.274658203125), (275.2733154296875, 5844.3203125), (311.23834228515625, 3982.394775390625), (325.25262451171875, 13045.3212890625), (351.42105102539062, 2453.16064453125), (368.389404296875, 20355.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFSANOVQTAZHED-OMMSKUCKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.013979311577,"PFSANOVQTAZHED-OMMSKUCKSA-N",184068,"CHEBI:113395","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:113395","No description","C29H44O",{"$nulls":3},"InChI=1S/C29H44O/c1-19(2)16-22(30)17-21(4)23-11-13-27(6)25-10-9-24-20(3)8-7-12-28(24)18-29(25,28)15-14-26(23,27)5/h8,16,21,23-25H,7,9-15,17-18H2,1-6H3/t21-,23-,24-,25+,26-,27+,28-,29+/m1/s1","PFSANOVQTAZHED-OMMSKUCKSA-N",{"$nulls":6},408.339216028,"Untitled","InChI=1S/C29H44O/c1-19(2)16-22(30)17-21(4)23-11-13-27(6)25-10-9-24-20(3)8-7-12-28(24)18-29(25,28)15-14-26(23,27)5/h8,16,21,23-25H,7,9-15,17-18H2,1-6H3","PFSANOVQTAZHED-UHFFFAOYSA-N","InChI=1S/C29H44O/c1-19(2)16-22(30)17-21(4)23-11-13-27(6)25-10-9-24-20(3)8-7-12-28(24)18-29(25,28)15-14-26(23,27)5/h8,16,21,23-25H,7,9-15,17-18H2,1-6H3/t21-,23-,24-,25+,26-,27+,28-,29+/m1/s1","PFSANOVQTAZHED-OMMSKUCKSA-N",0,0,0,44505874,"http://pubchem.ncbi.nlm.nih.gov/compound/44505874","chebi","BRD-K00590556-001-01-1",null,184068,"CHEBI:113395","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:113395","No description","C29H44O",{"$nulls":3},"InChI=1S/C29H44O/c1-19(2)16-22(30)17-21(4)23-11-13-27(6)25-10-9-24-20(3)8-7-12-28(24)18-29(25,28)15-14-26(23,27)5/h8,16,21,23-25H,7,9-15,17-18H2,1-6H3/t21-,23-,24-,25+,26-,27+,28-,29+/m1/s1","PFSANOVQTAZHED-OMMSKUCKSA-N",{"$nulls":6},408.339216028,"Untitled","InChI=1S/C29H44O/c1-19(2)16-22(30)17-21(4)23-11-13-27(6)25-10-9-24-20(3)8-7-12-28(24)18-29(25,28)15-14-26(23,27)5/h8,16,21,23-25H,7,9-15,17-18H2,1-6H3","PFSANOVQTAZHED-UHFFFAOYSA-N","InChI=1S/C29H44O/c1-19(2)16-22(30)17-21(4)23-11-13-27(6)25-10-9-24-20(3)8-7-12-28(24)18-29(25,28)15-14-26(23,27)5/h8,16,21,23-25H,7,9-15,17-18H2,1-6H3/t21-,23-,24-,25+,26-,27+,28-,29+/m1/s1","PFSANOVQTAZHED-OMMSKUCKSA-N",0,0,0,44505874,"http://pubchem.ncbi.nlm.nih.gov/compound/44505874","chebi","BRD-K00590556-001-01-1",null,2500,"D","GenotypeAN2",6112258.63433,2083007.04312,2.93434371934,0.0324687882028,"409.3472@9.21",0.231956627562,9.21]
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(3a)-///Cholest-5-en-3-ol #///epi-Cholesterol///alpha-Cholesterol///3-Epicholesterol///Epicholesterol [MI]///AC1NR2OA///SCHEMBL157673///CTK1D8242///Cholest-5-en-3-ol (3 alpha)///HVYWMOMLDIMFJA-VEIPTCAHSA-N///Cholest-5-en-3-ol, (3alpha)-///ZINC2516840///LMST01010081///ZINC02516840///Cholest-5-en-3-ol, (3.alpha.)-///SR-05000000442///SR-05000000442-3///(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",null,2500,"D","GenotypeAN2",6112258.63433,2083007.04312,2.93434371934,0.0324687882028,"409.3472@9.21",0.231956627562,9.21]
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(173.09761047363281, 17573.794921875), (175.11196899414062, 3831.84326171875), (177.16517639160156, 14157.9375), (179.18214416503906, 2892.495361328125), (187.11195373535156, 4464.6103515625), (191.17950439453125, 30255.44140625), (203.18154907226562, 12566.6884765625), (207.21206665039062, 5129.2861328125), (215.14352416992188, 8852.998046875), (217.16136169433594, 12454.5322265625), (217.19705200195312, 4887.6494140625), (219.21232604980469, 2941.585205078125), (229.16093444824219, 5102.66650390625), (269.19052124023438, 33101.13671875), (271.20904541015625, 6225.54833984375), (275.2740478515625, 18788.404296875), (311.2401123046875, 11939.45703125), (325.25299072265625, 28397.796875), (368.38906860351562, 80205.859375), (369.39736938476562, 11271.451171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HVYWMOMLDIMFJA-DPAQBDIFSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0132252217611,"HVYWMOMLDIMFJA-DPAQBDIFSA-N",45162,"CHEBI:16113","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16113","A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group.","C27H46O",{"$nulls":3},"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","HVYWMOMLDIMFJA-DPAQBDIFSA-N",null,"C00187","http://www.genome.jp/dbget-bin/www_bget?C00187","LMST01010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010001","CHOLESTEROL",386.354866092,"cholesterol","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3","HVYWMOMLDIMFJA-UHFFFAOYSA-N","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","HVYWMOMLDIMFJA-DPAQBDIFSA-N",0,1,0,5997,"http://pubchem.ncbi.nlm.nih.gov/compound/5997","lipidmaps///wikidata///metacyc///chebi","cholesterol///Cholesterin///57-88-5///Cholesteryl alcohol///Cholest-5-en-3beta-ol///Cholestrin///Cordulan///Dusoline///Dusoran///Cholesterine///Cholestrol///Hydrocerin///Dythol///Kathro///Lanol///Provitamin D///Cholesterol base H///Lidinite///Nimco cholesterol base H///Lidinit///Tegolan///5-Cholesten-3beta-ol///Wool alcohols B. P.///(3beta)-cholest-5-en-3-ol///5:6-Cholesten-3beta-ol///Cholest-5-en-3-beta-ol///Tegolan (VAN)///3beta-Hydroxy-5-cholestene///3beta-Hydroxycholest-5-ene///Cholest-5-en-3-ol///Cholest-5-en-3-ol (3beta)-///(-)-Cholesterol///3-beta-Hydroxycholest-5-ene///CCRIS 2834///5-Cholesten-3B-ol///CHEBI:16113///HSDB 7106///Nimco cholesterol base No. 712///5:6-Cholesten-3-ol///delta(sup 5)-Cholesten-3-beta-ol///NSC 8798///5-Cholesten-3.beta.-ol///Cholest-5-en-3.beta.-ol///UNII-97C5T2UQ7J///Epicholesterol///5,6-Cholesten-3.beta.-ol///Dastar///3.beta.-Hydroxycholest-5-ene///AI3-03112///97C5T2UQ7J///Fancol CH///NSC8798///Cholest-5-en-3-ol, (3beta)-///HVYWMOMLDIMFJA-DPAQBDIFSA-N///Cholesterol solution///EINECS 200-353-2///(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///80356-14-5///NCGC00159351-02///epicholesterin///Cholest-5-en-3-ol (3.beta.)-///20-epi-cholesterol///20-iso-cholesterol///Liquid crystal CN/9///(+)-ent-Cholesterol///cholest-5-en-3b-ol///(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///CLR///(3b)-cholest-5-en-3-ol///20bFH-cholest-5-en-3b-ol///CHEMBL112570///(20bFH)-cholest-5-en-3b-ol///Cholesteril///Cholesterinum///Cholesterolum///.DELTA.5-Cholesten-3-.beta.-ol///1zhy///SyntheChol(R)///Cholest-5-en-3-ol, (3.beta.)- #///Cholesterol (TN)///(3H)-Cholesterol///Synthetic cholesterol///Wool alcohols B. P///5-cholestene-3beta-ol///PubChem19974///AC1L1LKO///AC1Q1PAZ///Cholesterol [USAN:JAN]///Cholesterol (JP16/NF)///DSSTox_CID_2401///Phospholipon & Cholesterol///Delta5-Cholesten-3beta-ol///Epitope ID:150761///3beta-cholest-5-en-3-ol///DSSTox_RID_76573///BIDD:PXR0095///Cholesterol [BAN:JAN:NF]///DSSTox_GSID_22401///47127U_SUPELCO///5:6-Cholesten-3.beta.-ol///KSC497S9L///BIDD:ER0548///C1231_SIGMA///C3045_SIGMA///C3137_SIGMA///C8503_SIGMA///C8667_SIGMA///S5442_SIGMA///SyntheChol(R) NS0 Supplement///20808_RIEDEL///GTPL2718///14606_FLUKA///20808_SIGMA///26732_FLUKA///26740_FLUKA///26740_SIGMA///BDBM20192///CTK3J7995///BB_NC-0135///(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///HY-N0322///NSC-8798///ZINC3875383///Tox21_111595///ANW-32821///CMC_13392///LMST01010001///MFCD00003646///SBB058670///ZINC03875383///AKOS005267135///Cholest-5-en-3-ol, (3-.beta.)-///CS-5106///CS-O-06238///MCULE-6413140986///CAS-57-88-5///SMP1_000069///NCGC00159351-03///AN-23591///BT000660///CJ-11010///KB-48897///LP110924///LS-53159///PL001860///sterol;Cholesterin,Cholest-5-en-3beta-ol///TL8003721///TR-020177///FT-0623719///FT-0665019///ST24045331///(3beta,14beta,17alpha)-cholest-5-en-3-ol///1889-EP2269610A2///1889-EP2269977A2///1889-EP2269989A1///1889-EP2269990A1///1889-EP2270011A1///1889-EP2270505A1///1889-EP2272822A1///1889-EP2272825A2///1889-EP2272834A1///1889-EP2272841A1///1889-EP2272843A1///1889-EP2274983A1///1889-EP2275105A1///1889-EP2277507A1///1889-EP2277565A2///1889-EP2277566A2///1889-EP2277567A1///1889-EP2277568A2///1889-EP2277569A2///1889-EP2277570A2///1889-EP2277865A1///1889-EP2280001A1///1889-EP2280282A1///1889-EP2281817A1///1889-EP2281824A1///1889-EP2281899A2///1889-EP2284157A1///1889-EP2284158A1///1889-EP2286795A1///1889-EP2287165A2///1889-EP2287166A2///1889-EP2289510A1///1889-EP2289883A1///1889-EP2292228A1///1889-EP2292234A1///1889-EP2292280A1///1889-EP2292596A2///1889-EP2292612A2///1889-EP2292620A2///1889-EP2295406A1///1889-EP2295409A1///1889-EP2295411A1///1889-EP2295417A1///1889-EP2295429A1///1889-EP2295439A1///1889-EP2298312A1///1889-EP2298728A1///1889-EP2298731A1///1889-EP2298735A1///1889-EP2298742A1///1889-EP2298745A1///1889-EP2298747A1///1889-EP2298772A1///1889-EP2298776A1///1889-EP2298779A1///1889-EP2301923A1///1889-EP2301929A1///1889-EP2301935A1///1889-EP2301936A1///1889-EP2305648A1///1889-EP2305668A1///1889-EP2305674A1///1889-EP2305695A2///1889-EP2305696A2///1889-EP2305697A2///1889-EP2305698A2///1889-EP2305825A1///1889-EP2308479A2///1889-EP2308838A1///1889-EP2308839A1///1889-EP2308858A1///1889-EP2309584A1///1889-EP2311811A1///1889-EP2311816A1///1889-EP2311817A1///1889-EP2311821A1///1889-EP2311823A1///1889-EP2311825A1///1889-EP2311836A1///1889-EP2311841A1///1889-EP2314295A1///1889-EP2314576A1///1889-EP2314588A1///1889-EP2314593A1///1889-EP2316457A1///1889-EP2316458A1///1889-EP2316470A2///1889-EP2316825A1///1889-EP2316826A1///1889-EP2316827A1///1889-EP2316828A1///1889-EP2377510A1///C00187///D00040///EC 200-353-2///Z-0798///Cholest-5-en-3-ol (3beta)-, labeled with tritium///W-105431///5BBA213B-ECF4-44AF-8AAF-8A0120F2F886///WLN: L E5 B666 LUTJ A1 E1 FY1&3Y1&1 OQ///S4154,57-88-5///(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol///(1S,2R,5S,10S,11S,14R,15R)-2,15-DIMETHYL-14-[(2R)-6-METHYLHEPTAN-2-YL]TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-7-EN-5-OL///(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-7-en-5-ol///(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol///14-((1R)-1,5-dimethylhexyl)(1S,5S,10S,11S,2R,14R,15R)-2,15-dimethyltetracyclo[ 8.7.0.0<2,7>.0<11,15>]heptadec-7-en-5-ol///209124-38-9///218965-24-3///22243-67-0///262418-13-3///378185-03-6///676322-57-9///732297-95-9///793670-51-6///80356-33-8///849593-11-9///856708-55-9",null,45162,"CHEBI:16113","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16113","A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group.","C27H46O",{"$nulls":3},"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","HVYWMOMLDIMFJA-DPAQBDIFSA-N",null,"C00187","http://www.genome.jp/dbget-bin/www_bget?C00187","LMST01010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010001","CHOLESTEROL",386.354866092,"cholesterol","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3","HVYWMOMLDIMFJA-UHFFFAOYSA-N","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","HVYWMOMLDIMFJA-DPAQBDIFSA-N",0,1,0,5997,"http://pubchem.ncbi.nlm.nih.gov/compound/5997","lipidmaps///wikidata///metacyc///chebi","cholesterol///Cholesterin///57-88-5///Cholesteryl alcohol///Cholest-5-en-3beta-ol///Cholestrin///Cordulan///Dusoline///Dusoran///Cholesterine///Cholestrol///Hydrocerin///Dythol///Kathro///Lanol///Provitamin D///Cholesterol base H///Lidinite///Nimco cholesterol base H///Lidinit///Tegolan///5-Cholesten-3beta-ol///Wool alcohols B. P.///(3beta)-cholest-5-en-3-ol///5:6-Cholesten-3beta-ol///Cholest-5-en-3-beta-ol///Tegolan (VAN)///3beta-Hydroxy-5-cholestene///3beta-Hydroxycholest-5-ene///Cholest-5-en-3-ol///Cholest-5-en-3-ol (3beta)-///(-)-Cholesterol///3-beta-Hydroxycholest-5-ene///CCRIS 2834///5-Cholesten-3B-ol///CHEBI:16113///HSDB 7106///Nimco cholesterol base No. 712///5:6-Cholesten-3-ol///delta(sup 5)-Cholesten-3-beta-ol///NSC 8798///5-Cholesten-3.beta.-ol///Cholest-5-en-3.beta.-ol///UNII-97C5T2UQ7J///Epicholesterol///5,6-Cholesten-3.beta.-ol///Dastar///3.beta.-Hydroxycholest-5-ene///AI3-03112///97C5T2UQ7J///Fancol CH///NSC8798///Cholest-5-en-3-ol, (3beta)-///HVYWMOMLDIMFJA-DPAQBDIFSA-N///Cholesterol solution///EINECS 200-353-2///(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///80356-14-5///NCGC00159351-02///epicholesterin///Cholest-5-en-3-ol (3.beta.)-///20-epi-cholesterol///20-iso-cholesterol///Liquid crystal CN/9///(+)-ent-Cholesterol///cholest-5-en-3b-ol///(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///CLR///(3b)-cholest-5-en-3-ol///20bFH-cholest-5-en-3b-ol///CHEMBL112570///(20bFH)-cholest-5-en-3b-ol///Cholesteril///Cholesterinum///Cholesterolum///.DELTA.5-Cholesten-3-.beta.-ol///1zhy///SyntheChol(R)///Cholest-5-en-3-ol, (3.beta.)- #///Cholesterol (TN)///(3H)-Cholesterol///Synthetic cholesterol///Wool alcohols B. P///5-cholestene-3beta-ol///PubChem19974///AC1L1LKO///AC1Q1PAZ///Cholesterol [USAN:JAN]///Cholesterol (JP16/NF)///DSSTox_CID_2401///Phospholipon & Cholesterol///Delta5-Cholesten-3beta-ol///Epitope ID:150761///3beta-cholest-5-en-3-ol///DSSTox_RID_76573///BIDD:PXR0095///Cholesterol [BAN:JAN:NF]///DSSTox_GSID_22401///47127U_SUPELCO///5:6-Cholesten-3.beta.-ol///KSC497S9L///BIDD:ER0548///C1231_SIGMA///C3045_SIGMA///C3137_SIGMA///C8503_SIGMA///C8667_SIGMA///S5442_SIGMA///SyntheChol(R) NS0 Supplement///20808_RIEDEL///GTPL2718///14606_FLUKA///20808_SIGMA///26732_FLUKA///26740_FLUKA///26740_SIGMA///BDBM20192///CTK3J7995///BB_NC-0135///(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///HY-N0322///NSC-8798///ZINC3875383///Tox21_111595///ANW-32821///CMC_13392///LMST01010001///MFCD00003646///SBB058670///ZINC03875383///AKOS005267135///Cholest-5-en-3-ol, (3-.beta.)-///CS-5106///CS-O-06238///MCULE-6413140986///CAS-57-88-5///SMP1_000069///NCGC00159351-03///AN-23591///BT000660///CJ-11010///KB-48897///LP110924///LS-53159///PL001860///sterol;Cholesterin,Cholest-5-en-3beta-ol///TL8003721///TR-020177///FT-0623719///FT-0665019///ST24045331///(3beta,14beta,17alpha)-cholest-5-en-3-ol///1889-EP2269610A2///1889-EP2269977A2///1889-EP2269989A1///1889-EP2269990A1///1889-EP2270011A1///1889-EP2270505A1///1889-EP2272822A1///1889-EP2272825A2///1889-EP2272834A1///1889-EP2272841A1///1889-EP2272843A1///1889-EP2274983A1///1889-EP2275105A1///1889-EP2277507A1///1889-EP2277565A2///1889-EP2277566A2///1889-EP2277567A1///1889-EP2277568A2///1889-EP2277569A2///1889-EP2277570A2///1889-EP2277865A1///1889-EP2280001A1///1889-EP2280282A1///1889-EP2281817A1///1889-EP2281824A1///1889-EP2281899A2///1889-EP2284157A1///1889-EP2284158A1///1889-EP2286795A1///1889-EP2287165A2///1889-EP2287166A2///1889-EP2289510A1///1889-EP2289883A1///1889-EP2292228A1///1889-EP2292234A1///1889-EP2292280A1///1889-EP2292596A2///1889-EP2292612A2///1889-EP2292620A2///1889-EP2295406A1///1889-EP2295409A1///1889-EP2295411A1///1889-EP2295417A1///1889-EP2295429A1///1889-EP2295439A1///1889-EP2298312A1///1889-EP2298728A1///1889-EP2298731A1///1889-EP2298735A1///1889-EP2298742A1///1889-EP2298745A1///1889-EP2298747A1///1889-EP2298772A1///1889-EP2298776A1///1889-EP2298779A1///1889-EP2301923A1///1889-EP2301929A1///1889-EP2301935A1///1889-EP2301936A1///1889-EP2305648A1///1889-EP2305668A1///1889-EP2305674A1///1889-EP2305695A2///1889-EP2305696A2///1889-EP2305697A2///1889-EP2305698A2///1889-EP2305825A1///1889-EP2308479A2///1889-EP2308838A1///1889-EP2308839A1///1889-EP2308858A1///1889-EP2309584A1///1889-EP2311811A1///1889-EP2311816A1///1889-EP2311817A1///1889-EP2311821A1///1889-EP2311823A1///1889-EP2311825A1///1889-EP2311836A1///1889-EP2311841A1///1889-EP2314295A1///1889-EP2314576A1///1889-EP2314588A1///1889-EP2314593A1///1889-EP2316457A1///1889-EP2316458A1///1889-EP2316470A2///1889-EP2316825A1///1889-EP2316826A1///1889-EP2316827A1///1889-EP2316828A1///1889-EP2377510A1///C00187///D00040///EC 200-353-2///Z-0798///Cholest-5-en-3-ol (3beta)-, labeled with tritium///W-105431///5BBA213B-ECF4-44AF-8AAF-8A0120F2F886///WLN: L E5 B666 LUTJ A1 E1 FY1&3Y1&1 OQ///S4154,57-88-5///(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol///(1S,2R,5S,10S,11S,14R,15R)-2,15-DIMETHYL-14-[(2R)-6-METHYLHEPTAN-2-YL]TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-7-EN-5-OL///(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-7-en-5-ol///(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol///14-((1R)-1,5-dimethylhexyl)(1S,5S,10S,11S,2R,14R,15R)-2,15-dimethyltetracyclo[ 8.7.0.0<2,7>.0<11,15>]heptadec-7-en-5-ol///209124-38-9///218965-24-3///22243-67-0///262418-13-3///378185-03-6///676322-57-9///732297-95-9///793670-51-6///80356-33-8///849593-11-9///856708-55-9",null,2500,"D","GenotypeAN2",6112258.63433,2083007.04312,2.93434371934,0.0324687882028,"409.3472@9.21",0.231956627562,9.21]
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formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with alpha-configuration at both C-5 and 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4-oxide",null,5361,"CHEBI:28468///CHEBI:72998","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28468///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72998","An sn-glycero-3-phosphocholine compound having a palmitoyl substituent at the 1-hydroxy position///A lysophosphatidylcholine 16:0 in which a hexadecanoyl (palmitoyl) group is attached to the glycero moiety at position 1.","C24H51NO7P+","HMDB10382","http://www.hmdb.ca/metabolites/HMDB10382",null,"InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1","ASWBNKHCZGQVJV-HSZRJFAPSA-O",null,"C04102","http://www.genome.jp/dbget-bin/www_bget?C04102","LMGP01050018","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP01050018","CPD-8343",496.339766022,"AC1LA2NN","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1","ASWBNKHCZGQVJV-UHFFFAOYSA-O","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1","ASWBNKHCZGQVJV-HSZRJFAPSA-O",0,1,1,460603,"http://pubchem.ncbi.nlm.nih.gov/compound/460603","chebi///lipidmaps///metacyc///hmdb","AC1LA2NN///Palmitoyllysophosphatidylcholine///1-Palmitoyllysophosfatidylcholine///SCHEMBL12235508///SCHEMBL13905937///CHEBI:28468///ZINC8214423///1-palmitoyl-2-lyso-sn-glycero-3-PC///2-[[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium///(7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 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0.00054857990946]",1.60044250743E-3,"YVDJBQQJIDPRKP-SLUQHKSNSA-N",150829,"CHEBI:95623","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95623",null,"C32H39NO4",{"$nulls":3},"InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1","YVDJBQQJIDPRKP-SLUQHKSNSA-N",null,"C20555","http://www.genome.jp/dbget-bin/www_bget?C20555",null,null,"CPD-16963",501.287908728,"Aflatrem","InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3","YVDJBQQJIDPRKP-UHFFFAOYSA-N","InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1","YVDJBQQJIDPRKP-SLUQHKSNSA-N",0,1,0,21118293,"http://pubchem.ncbi.nlm.nih.gov/compound/21118293","metacyc","Aflatrem///AFLATREME///CHEMBL327558///70553-75-2///DNC014632///C20555///4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 9-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3R,5bS,7aS,13bS,13cR,15aS)-///4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 9-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3R-(3alpha,5balpha,7abeta,13balpha,13cbeta,15aalpha))-",null,150829,"CHEBI:95623","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95623",null,"C32H39NO4",{"$nulls":3},"InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1","YVDJBQQJIDPRKP-SLUQHKSNSA-N",null,"C20555","http://www.genome.jp/dbget-bin/www_bget?C20555",null,null,"CPD-16963",501.287908728,"Aflatrem","InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3","YVDJBQQJIDPRKP-UHFFFAOYSA-N","InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1","YVDJBQQJIDPRKP-SLUQHKSNSA-N",0,1,0,21118293,"http://pubchem.ncbi.nlm.nih.gov/compound/21118293","metacyc","Aflatrem///AFLATREME///CHEMBL327558///70553-75-2///DNC014632///C20555///4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 9-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3R,5bS,7aS,13bS,13cR,15aS)-///4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 9-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3R-(3alpha,5balpha,7abeta,13balpha,13cbeta,15aalpha))-",null,6933,"D","GenotypeAN2",-493585.104502,156392.948687,-3.15605728165,0.0252066168081,"519.3089@9.61",0.207342756135,9.61]
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arachidonoyl.","C25H44NO7P","HMDB11517","http://www.hmdb.ca/metabolites/HMDB11517",null,"InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1","ROPRRXYVXLDXQO-XSQXPFHXSA-N",{"$nulls":3},"LMGP02050009","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050009",null,501.285539378,"LysoPE(20:4)","InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)","ROPRRXYVXLDXQO-UHFFFAOYSA-N","InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1","ROPRRXYVXLDXQO-XSQXPFHXSA-N",0,1,0,42607465,"http://pubchem.ncbi.nlm.nih.gov/compound/42607465","chebi///lipidmaps///hmdb","LysoPE(20:4)///LysoPE(20:4/0:0)///PE(20:4/0:0)///Lysophosphatidylethanolamine(20:4)///LPE(20:4)///PE(20:4(5Z,8Z,11Z,14Z)/0:0)///Lysophosphatidylethanolamine(20:4/0:0)///LPE(20:4/0:0)///1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine///(5Z,8Z,11Z,14Z-eicosatetraenoyl)-lysophosphatidylethanolamine///LPE(20:4omega6/0:0)///LysoPE(20:4omega6/0:0)///CHEBI:64395///HMDB11517///LysoPE(20:4n6/0:0)///LysoPE(20:4w6/0:0)///Lyso-PE(20:4n6/0:0)///Lyso-PE(20:4w6/0:0)///LMGP02050009///LPE(20:4n6/0:0)///LPE(20:4w6/0:0)///Lysophosphatidylethanolamine(20:4n6/0:0)///Lysophosphatidylethanolamine(20:4w6/0:0)///1-arachidonyl-sn-glycero-3-phosphoethanolamine///1-O-arachidonyl-sn-glycero-3-phosphoethanolamine///1-O-arachidonoyl-sn-glycero-3-phosphoethanolamine///LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)///1-arachidonoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine///(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl 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3943.193115234375), (347.0963134765625, 23706.41796875), (365.10641479492188, 9524.4169921875), (405.13726806640625, 84037.234375), (485.2325439453125, 4902.27001953125), (497.31011962890625, 51290.35546875), (498.31338500976562, 4546.33447265625), (512.3486328125, 5740.841796875), (521.3096923828125, 84984.5), (643.99981689453125, 4687.9189453125), (659.362060546875, 65283.2890625), (660.36920166015625, 7538.17236328125), (683.3614501953125, 105936.078125), (684.36328125, 7080.75048828125), (777.5472412109375, 26428.634765625), (938.698974609375, 42935.5546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_ZOKJTLSPOIGBNE-JSDIFLJDSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.018738341056,"ZOKJTLSPOIGBNE-JSDIFLJDSA-N",155620,null,null,"No description","C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,25,27,31,33,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-24,26,28-30,32,34-42H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,22-21-,27-25-,33-31-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","ZOKJTLSPOIGBNE-JSDIFLJDSA-N",{"$nulls":3},"LMGP06010643","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010643",null,938.588429474,"PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(11Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,25,27,31,33,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-24,26,28-30,32,34-42H2,1-2H3,(H,59,60)","ZOKJTLSPOIGBNE-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,25,27,31,33,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-24,26,28-30,32,34-42H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,22-21-,27-25-,33-31-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","ZOKJTLSPOIGBNE-JSDIFLJDSA-N",0,1,0,52928096,"http://pubchem.ncbi.nlm.nih.gov/compound/52928096","lipidmaps",null,null,155620,null,null,"No description","C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,25,27,31,33,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-24,26,28-30,32,34-42H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,22-21-,27-25-,33-31-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","ZOKJTLSPOIGBNE-JSDIFLJDSA-N",{"$nulls":3},"LMGP06010643","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010643",null,938.588429474,"PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(11Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,25,27,31,33,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-24,26,28-30,32,34-42H2,1-2H3,(H,59,60)","ZOKJTLSPOIGBNE-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,25,27,31,33,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-24,26,28-30,32,34-42H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,22-21-,27-25-,33-31-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","ZOKJTLSPOIGBNE-JSDIFLJDSA-N",0,1,0,52928096,"http://pubchem.ncbi.nlm.nih.gov/compound/52928096","lipidmaps",null,null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
[940,9.7491774,1681764.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(67.001800537109375, 3471.87353515625), (67.055152893066406, 6720.41650390625), (69.034347534179688, 19322.859375), (69.070854187011719, 8407.5126953125), (71.086395263671875, 15254.7841796875), (71.685508728027344, 3151.981689453125), (73.029289245605469, 24074.060546875), (81.034263610839844, 6522.052734375), (81.070716857910156, 31662.640625), (83.086601257324219, 9388.3662109375), (85.029342651367188, 47238.8125), (85.101921081542969, 4660.89306640625), (91.039840698242188, 45920.5390625), (92.855484008789062, 3258.7041015625), (93.07135009765625, 4544.384765625), (95.086509704589844, 27816.5390625), (97.029464721679688, 42507.50390625), (99.044891357421875, 8275.533203125), (100.22806549072266, 4051.2080078125), (101.02400207519531, 16943.724609375), (104.28042602539062, 4140.08251953125), (104.43824768066406, 6658.5830078125), (109.02912902832031, 5384.5078125), (109.10221099853516, 5326.31201171875), (127.03936004638672, 9593.5185546875), (176.15635681152344, 3892.530517578125), (185.04273986816406, 18614.015625), (203.05328369140625, 5393.224609375), (234.77906799316406, 4687.34716796875), (235.031982421875, 8698.1845703125), (243.08526611328125, 24442.763671875), (301.445556640625, 3734.41748046875), (347.0938720703125, 31183.39453125), (365.10675048828125, 16109.2353515625), (405.13796997070312, 80935.6484375), (406.14031982421875, 4397.966796875), (497.30844116210938, 39064.79296875), (498.310302734375, 6277.02734375), (521.31158447265625, 83324.1640625), (522.31231689453125, 6982.61865234375), (561.62353515625, 4691.12841796875), (586.45050048828125, 3997.32861328125), (629.24139404296875, 6106.5419921875), (659.3603515625, 51295.0078125), (661.2237548828125, 16831.796875), (683.3624267578125, 112665.2109375), (684.36785888671875, 14244.146484375), (777.55145263671875, 21326.23046875), (938.59710693359375, 17182.505859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_ZHZAYRYUMSHSEL-IUTMSOFCSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0122299110375,"ZHZAYRYUMSHSEL-IUTMSOFCSA-N",154037,{"$nulls":3},"C49H88O15","HMDB35948","http://www.hmdb.ca/metabolites/HMDB35948",null,"InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17-,21-19-","ZHZAYRYUMSHSEL-IUTMSOFCSA-N",{"$nulls":5},"CPD-8299",916.612322116,"16:1-18:1-DGDG","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3","ZHZAYRYUMSHSEL-UHFFFAOYSA-N","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17-,21-19-","ZHZAYRYUMSHSEL-IUTMSOFCSA-N",0,1,0,25245538,"http://pubchem.ncbi.nlm.nih.gov/compound/25245538","metacyc","16:1-18:1-DGDG///1-16:1-2-18:1-digalactosyldiacylglycerol///1-(7Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",null,154037,{"$nulls":3},"C49H88O15","HMDB35948","http://www.hmdb.ca/metabolites/HMDB35948",null,"InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17-,21-19-","ZHZAYRYUMSHSEL-IUTMSOFCSA-N",{"$nulls":5},"CPD-8299",916.612322116,"16:1-18:1-DGDG","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3","ZHZAYRYUMSHSEL-UHFFFAOYSA-N","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17-,21-19-","ZHZAYRYUMSHSEL-IUTMSOFCSA-N",0,1,0,25245538,"http://pubchem.ncbi.nlm.nih.gov/compound/25245538","metacyc","16:1-18:1-DGDG///1-16:1-2-18:1-digalactosyldiacylglycerol///1-(7Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
[940,9.9544649,718801.9375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.034400939941406, 6460.658203125), (73.029304504394531, 7431.34814453125), (80.338859558105469, 3153.58544921875), (81.070808410644531, 14300.548828125), (83.086380004882812, 3321.4560546875), (85.028984069824219, 15658.5224609375), (91.039833068847656, 14720.2568359375), (95.086380004882812, 18447.4453125), (97.029243469238281, 23560.416015625), (99.044906616210938, 4646.21142578125), (127.03933715820312, 5285.5029296875), (144.9404296875, 3485.349365234375), (155.01109313964844, 3880.13037109375), (157.11125183105469, 3772.344482421875), (159.32687377929688, 3568.180908203125), (167.21914672851562, 3796.131591796875), (185.0426025390625, 6184.29248046875), (203.05296325683594, 3857.04541015625), (243.08604431152344, 15519.55859375), (254.09440612792969, 4148.61083984375), (272.17776489257812, 3771.965576171875), (313.27615356445312, 5028.8173828125), (347.09423828125, 12834.6083984375), (405.13827514648438, 45200.0703125), (497.311279296875, 15577.6884765625), (521.310302734375, 30319.6328125), (652.634765625, 4141.79541015625), (659.36724853515625, 27468.9453125), (683.36077880859375, 48067.109375), (777.54852294921875, 8234.6015625), (867.63250732421875, 4272.5986328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_HZGFULHVQNOGCE-HGGLYUFDSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0160790188912,"HZGFULHVQNOGCE-HGGLYUFDSA-N",46095,"CHEBI:67912","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67912","A  pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata.","C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","HZGFULHVQNOGCE-HGGLYUFDSA-N",{"$nulls":3},"LMGP06010555","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010555",null,938.588429474,"PI(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)","HZGFULHVQNOGCE-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","HZGFULHVQNOGCE-HGGLYUFDSA-N",0,1,0,52928008,"http://pubchem.ncbi.nlm.nih.gov/compound/52928008","lipidmaps","CHEBI:67912///2alpha,3alpha,19alpha,23-Tetrahydroxyoleana-12-ene-28-oic acid///rel-(2alpha,3alpha,19alpha)-2,3,19,23-tetrahydroxyolean-12-en-28-oic acid",null,46095,"CHEBI:67912","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67912","A  pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata.","C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","HZGFULHVQNOGCE-HGGLYUFDSA-N",{"$nulls":3},"LMGP06010555","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010555",null,938.588429474,"PI(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)","HZGFULHVQNOGCE-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","HZGFULHVQNOGCE-HGGLYUFDSA-N",0,1,0,52928008,"http://pubchem.ncbi.nlm.nih.gov/compound/52928008","lipidmaps","CHEBI:67912///2alpha,3alpha,19alpha,23-Tetrahydroxyoleana-12-ene-28-oic acid///rel-(2alpha,3alpha,19alpha)-2,3,19,23-tetrahydroxyolean-12-en-28-oic acid",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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4082.05908203125), (203.0518798828125, 4356.75537109375), (213.01202392578125, 4330.08837890625), (220.97032165527344, 3548.964599609375), (243.08598327636719, 16052.4267578125), (296.37734985351562, 3442.596435546875), (347.09613037109375, 7924.18505859375), (365.10696411132812, 4726.9150390625), (405.13796997070312, 34202.01953125), (497.31112670898438, 22769.248046875), (521.30914306640625, 40931.3046875), (558.6444091796875, 3924.197265625), (609.93072509765625, 4614.31689453125), (659.3602294921875, 30206.23828125), (661.203857421875, 5748.1669921875), (683.36297607421875, 50552.98046875), (684.3631591796875, 8290.939453125), (777.5460205078125, 8754.201171875), (938.59539794921875, 22461.130859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_UWOWHIVUDUQASQ-NTGXMTGYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.101414927021,"UWOWHIVUDUQASQ-NTGXMTGYSA-N",124843,{"$nulls":3},"C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,43,46-51,54-58H,3-10,15-16,21,23,25-26,28,30-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","UWOWHIVUDUQASQ-NTGXMTGYSA-N",{"$nulls":3},"LMGP06010777","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010777",null,938.588429474,"PI(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,43,46-51,54-58H,3-10,15-16,21,23,25-26,28,30-42H2,1-2H3,(H,59,60)","UWOWHIVUDUQASQ-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,43,46-51,54-58H,3-10,15-16,21,23,25-26,28,30-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","UWOWHIVUDUQASQ-NTGXMTGYSA-N",0,1,0,52928230,"http://pubchem.ncbi.nlm.nih.gov/compound/52928230","lipidmaps","IPI-926///SARIDEGIB///UNII-JT96FPU35X///CHEMBL538867///1037210-93-7///IPI 926///Saridegib (USAN)///Saridegib [USAN]///JT96FPU35X///SCHEMBL421999///GTPL8198///BDBM50293788///IPI926000///ZINC43197072///IPI9260000///AK322431///KB-77918///D10324///Methanesulfonamide, N-((2S,3R,3'R,3aS,4'aR,6S,6'aR,6'bS,7aR,12'aS,12'bS)-   2',3',3a,4,4',4'a,5,5',6,6',6'a,6'b,7,7',7a,8',10',12',12'a,12'b-eicosahydro-3,6,11',12'b-tetramethylspiro(furo(3,2-b)pyridine-2(3H),9'(1'H)-naphth(2,1-a)azulen)-3'-yl)-///N-((2S,3R,3aS,3''R,4a''R,6S,6a''R,6b''S,7aR,12a''S,12b''S)-3,6,11'',12b''-tetramethyl-2'',3a,3'',4,4'',4a'',5,5'',6,6'',6a'',6b'',7,7a,7'',8'',10'',12'',12a'',12b''-icosahydro-1''H,3H-spiro[furo[3,2-b]pyridine-2,9''-naphtho[2,1-a]azulene]-3''-yl)methanesulfonamide///N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide",null,124843,{"$nulls":3},"C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,43,46-51,54-58H,3-10,15-16,21,23,25-26,28,30-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","UWOWHIVUDUQASQ-NTGXMTGYSA-N",{"$nulls":3},"LMGP06010777","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010777",null,938.588429474,"PI(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,43,46-51,54-58H,3-10,15-16,21,23,25-26,28,30-42H2,1-2H3,(H,59,60)","UWOWHIVUDUQASQ-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,43,46-51,54-58H,3-10,15-16,21,23,25-26,28,30-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","UWOWHIVUDUQASQ-NTGXMTGYSA-N",0,1,0,52928230,"http://pubchem.ncbi.nlm.nih.gov/compound/52928230","lipidmaps","IPI-926///SARIDEGIB///UNII-JT96FPU35X///CHEMBL538867///1037210-93-7///IPI 926///Saridegib (USAN)///Saridegib [USAN]///JT96FPU35X///SCHEMBL421999///GTPL8198///BDBM50293788///IPI926000///ZINC43197072///IPI9260000///AK322431///KB-77918///D10324///Methanesulfonamide, N-((2S,3R,3'R,3aS,4'aR,6S,6'aR,6'bS,7aR,12'aS,12'bS)-   2',3',3a,4,4',4'a,5,5',6,6',6'a,6'b,7,7',7a,8',10',12',12'a,12'b-eicosahydro-3,6,11',12'b-tetramethylspiro(furo(3,2-b)pyridine-2(3H),9'(1'H)-naphth(2,1-a)azulen)-3'-yl)-///N-((2S,3R,3aS,3''R,4a''R,6S,6a''R,6b''S,7aR,12a''S,12b''S)-3,6,11'',12b''-tetramethyl-2'',3a,3'',4,4'',4a'',5,5'',6,6'',6a'',6b'',7,7a,7'',8'',10'',12'',12a'',12b''-icosahydro-1''H,3H-spiro[furo[3,2-b]pyridine-2,9''-naphtho[2,1-a]azulene]-3''-yl)methanesulfonamide///N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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(347.09445190429688, 30258.283203125), (365.10726928710938, 17068.142578125), (366.11184692382812, 4514.80029296875), (405.1378173828125, 57902.46484375), (497.30886840820312, 53596.8828125), (514.1876220703125, 5173.09619140625), (521.30780029296875, 62164.60546875), (533.55169677734375, 4239.8720703125), (601.23394775390625, 7045.93212890625), (602.2369384765625, 4723.3720703125), (611.9046630859375, 4637.51220703125), (659.35955810546875, 53092.27734375), (660.367431640625, 8814.4853515625), (683.3597412109375, 104904.8046875), (684.36749267578125, 6729.96337890625), (731.4600830078125, 5464.689453125), (758.05938720703125, 4342.603515625), (777.547607421875, 23359.30078125), (938.57440185546875, 67482.8828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_SEYSLRAMUBERFV-FPJNARQBSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",8.03334517126E-3,"SEYSLRAMUBERFV-FPJNARQBSA-N",112660,{"$nulls":3},"C49H89O13P","HMDB35948","http://www.hmdb.ca/metabolites/HMDB35948",null,"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",{"$nulls":3},"LMGP06010331","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010331",null,916.604079538,"PI(18:2(9Z,12Z)/22:1(11Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)","SEYSLRAMUBERFV-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",0,1,0,52927784,"http://pubchem.ncbi.nlm.nih.gov/compound/52927784","lipidmaps","Cyclopassifloic acid D",null,112660,{"$nulls":3},"C49H89O13P","HMDB35948","http://www.hmdb.ca/metabolites/HMDB35948",null,"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",{"$nulls":3},"LMGP06010331","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010331",null,916.604079538,"PI(18:2(9Z,12Z)/22:1(11Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)","SEYSLRAMUBERFV-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",0,1,0,52927784,"http://pubchem.ncbi.nlm.nih.gov/compound/52927784","lipidmaps","Cyclopassifloic acid D",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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It has been isolated from the leaves of Rosa laevigata.","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","QFMXGKZFBBUCEB-SNBKEHSISA-N",{"$nulls":3},"LMGP06010388","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010388",null,916.604079538,"PI(18:3(9Z,12Z,15Z)/22:0)","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-40H2,1-2H3,(H,57,58)","QFMXGKZFBBUCEB-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","QFMXGKZFBBUCEB-SNBKEHSISA-N",0,1,0,52927841,"http://pubchem.ncbi.nlm.nih.gov/compound/52927841","lipidmaps","CHEBI:67912///2alpha,3alpha,19alpha,23-Tetrahydroxyoleana-12-ene-28-oic acid///rel-(2alpha,3alpha,19alpha)-2,3,19,23-tetrahydroxyolean-12-en-28-oic acid",null,99640,"CHEBI:67912","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67912","A  pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata.","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","QFMXGKZFBBUCEB-SNBKEHSISA-N",{"$nulls":3},"LMGP06010388","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010388",null,916.604079538,"PI(18:3(9Z,12Z,15Z)/22:0)","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-40H2,1-2H3,(H,57,58)","QFMXGKZFBBUCEB-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","QFMXGKZFBBUCEB-SNBKEHSISA-N",0,1,0,52927841,"http://pubchem.ncbi.nlm.nih.gov/compound/52927841","lipidmaps","CHEBI:67912///2alpha,3alpha,19alpha,23-Tetrahydroxyoleana-12-ene-28-oic acid///rel-(2alpha,3alpha,19alpha)-2,3,19,23-tetrahydroxyolean-12-en-28-oic acid",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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description","C51H86O15",{"$nulls":3},"InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17+,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1","OHMFSKZMPVONKQ-IERPWCHASA-N",{"$nulls":5},"CPD-8084",938.596672052,"18:3-18:2-DGDG","InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3","OHMFSKZMPVONKQ-UHFFFAOYSA-N","InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17+,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1","OHMFSKZMPVONKQ-IERPWCHASA-N",0,1,0,91820552,"http://pubchem.ncbi.nlm.nih.gov/compound/91820552","metacyc","18:3-18:2-DGDG///1-18:3-2-18:2-digalactosyldiacylglycerol",null,87117,null,null,"No description","C51H86O15",{"$nulls":3},"InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17+,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1","OHMFSKZMPVONKQ-IERPWCHASA-N",{"$nulls":5},"CPD-8084",938.596672052,"18:3-18:2-DGDG","InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3","OHMFSKZMPVONKQ-UHFFFAOYSA-N","InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17+,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1","OHMFSKZMPVONKQ-IERPWCHASA-N",0,1,0,91820552,"http://pubchem.ncbi.nlm.nih.gov/compound/91820552","metacyc","18:3-18:2-DGDG///1-18:3-2-18:2-digalactosyldiacylglycerol",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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It has been isolated from the leaves of Rosa laevigata.","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,28,30,41,44-49,52-56H,3-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3,(H,57,58)/b14-12-,23-18-,30-28-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","BKJHUJYEZGSWMG-OEXUMYCDSA-N",{"$nulls":3},"LMGP06010680","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010680",null,916.604079538,"PI(22:0/18:3(6Z,9Z,12Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,28,30,41,44-49,52-56H,3-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3,(H,57,58)","BKJHUJYEZGSWMG-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,28,30,41,44-49,52-56H,3-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3,(H,57,58)/b14-12-,23-18-,30-28-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","BKJHUJYEZGSWMG-OEXUMYCDSA-N",0,1,0,52928133,"http://pubchem.ncbi.nlm.nih.gov/compound/52928133","lipidmaps","23-hydroxytormentic acid///CHEBI:67915///Myrianthic acid///(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid///meyanthic acid///AC1LAKWO///Niga-ichigoside F1 aglycone///19Alpha-Hydroxyasiatic Acid///CHEMBL515920///SCHEMBL5797542///ZINC42876689///(2a,3b,4a)-2,3,19,23-Tetrahydroxyurs-12-en-28-oic acid///(2alpha,3beta)-2,3,19,23-tetrahydroxyurs-12-en-28-oic acid",null,9886,"CHEBI:67915","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67915","A  pentacyclic triterpenoid that is asiatic acid substituted by a hydroxy group at position 19. It has been isolated from the leaves of Rosa laevigata.","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,28,30,41,44-49,52-56H,3-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3,(H,57,58)/b14-12-,23-18-,30-28-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","BKJHUJYEZGSWMG-OEXUMYCDSA-N",{"$nulls":3},"LMGP06010680","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010680",null,916.604079538,"PI(22:0/18:3(6Z,9Z,12Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,28,30,41,44-49,52-56H,3-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3,(H,57,58)","BKJHUJYEZGSWMG-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,28,30,41,44-49,52-56H,3-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3,(H,57,58)/b14-12-,23-18-,30-28-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","BKJHUJYEZGSWMG-OEXUMYCDSA-N",0,1,0,52928133,"http://pubchem.ncbi.nlm.nih.gov/compound/52928133","lipidmaps","23-hydroxytormentic acid///CHEBI:67915///Myrianthic acid///(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid///meyanthic acid///AC1LAKWO///Niga-ichigoside F1 aglycone///19Alpha-Hydroxyasiatic Acid///CHEMBL515920///SCHEMBL5797542///ZINC42876689///(2a,3b,4a)-2,3,19,23-Tetrahydroxyurs-12-en-28-oic acid///(2alpha,3beta)-2,3,19,23-tetrahydroxyurs-12-en-28-oic acid",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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0.00054857990946]",0.0131645418515,"BOLQOVDYPKPXHX-DRGDKKTNSA-N",10829,"CHEBI:34114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34114",null,"C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,25-23-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","BOLQOVDYPKPXHX-DRGDKKTNSA-N",null,"C13903","http://www.genome.jp/dbget-bin/www_bget?C13903","LMGP06010576","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010576",null,916.604079538,"PI(20:3(8Z,11Z,14Z)/20:0)","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)","BOLQOVDYPKPXHX-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,25-23-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","BOLQOVDYPKPXHX-DRGDKKTNSA-N",0,1,0,52928029,"http://pubchem.ncbi.nlm.nih.gov/compound/52928029","lipidmaps","rac-Lyso-platelet activating factor///1-O-Palmityl-rac-glycero-3-phosphocholine///AC1L1H5K///L7510_SIGMA///SCHEMBL14363934///DL-alpha-Lysophosphatidylcholine, gamma-O-hexadecyl///2-[(3-hexadecoxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium///4,7-dihydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide",null,10829,"CHEBI:34114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34114",null,"C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,25-23-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","BOLQOVDYPKPXHX-DRGDKKTNSA-N",null,"C13903","http://www.genome.jp/dbget-bin/www_bget?C13903","LMGP06010576","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010576",null,916.604079538,"PI(20:3(8Z,11Z,14Z)/20:0)","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)","BOLQOVDYPKPXHX-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,25-23-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","BOLQOVDYPKPXHX-DRGDKKTNSA-N",0,1,0,52928029,"http://pubchem.ncbi.nlm.nih.gov/compound/52928029","lipidmaps","rac-Lyso-platelet 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Isolated from  Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis.","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,23,41,44-49,52-56H,3-10,12,14-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SXTIRXWPEWHJCE-KTKXQPAFSA-N",{"$nulls":3},"LMGP06010737","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010737",null,916.604079538,"PI(22:2(13Z,16Z)/18:1(9Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,23,41,44-49,52-56H,3-10,12,14-16,20-22,24-40H2,1-2H3,(H,57,58)","SXTIRXWPEWHJCE-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,23,41,44-49,52-56H,3-10,12,14-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SXTIRXWPEWHJCE-KTKXQPAFSA-N",0,1,0,52928190,"http://pubchem.ncbi.nlm.nih.gov/compound/52928190","lipidmaps","CHEBI:66321///(1beta,2alpha,3alpha)-1,2,3,23-tetrahydroxyurs-12-en-28-oic acid",null,117327,"CHEBI:66321","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66321","A pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from  Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis.","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,23,41,44-49,52-56H,3-10,12,14-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SXTIRXWPEWHJCE-KTKXQPAFSA-N",{"$nulls":3},"LMGP06010737","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010737",null,916.604079538,"PI(22:2(13Z,16Z)/18:1(9Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,23,41,44-49,52-56H,3-10,12,14-16,20-22,24-40H2,1-2H3,(H,57,58)","SXTIRXWPEWHJCE-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,23,41,44-49,52-56H,3-10,12,14-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SXTIRXWPEWHJCE-KTKXQPAFSA-N",0,1,0,52928190,"http://pubchem.ncbi.nlm.nih.gov/compound/52928190","lipidmaps","CHEBI:66321///(1beta,2alpha,3alpha)-1,2,3,23-tetrahydroxyurs-12-en-28-oic acid",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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4306.18017578125), (127.039794921875, 4485.73583984375), (193.78993225097656, 3726.830810546875), (230.4283447265625, 3849.987060546875), (260.63681030273438, 3897.831787109375), (304.3448486328125, 4303.73486328125), (347.09637451171875, 15076.236328125), (405.13623046875, 28704.732421875), (497.31204223632812, 22406.060546875), (521.31195068359375, 25745.197265625), (522.3077392578125, 4065.865966796875), (628.21484375, 8029.134765625), (643.20538330078125, 17493.013671875), (644.21405029296875, 5809.92431640625), (659.3634033203125, 25248.951171875), (660.20037841796875, 7889.63623046875), (661.20660400390625, 28592.919921875), (683.36187744140625, 49194.1796875), (777.53839111328125, 6026.49853515625), (777.79486083984375, 4024.162841796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_UZXCPFISFMJPAV-VQTWZWFPSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00656778448626,"UZXCPFISFMJPAV-VQTWZWFPSA-N",181522,"CHEBI:73058","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73058","No description","C49H88O15",{"$nulls":3},"InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38?,39?,42?,43?,44?,45?,46?,47?,48?,49?/m1/s1","UZXCPFISFMJPAV-VQTWZWFPSA-N",{"$nulls":6},916.612322116,"Untitled","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3","UZXCPFISFMJPAV-UHFFFAOYSA-N","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38?,39?,42?,43?,44?,45?,46?,47?,48?,49?/m1/s1","UZXCPFISFMJPAV-VQTWZWFPSA-N",0,0,0,73412,"http://pubchem.ncbi.nlm.nih.gov/compound/73412","enzo///chebi","Madecassic acid///Brahmic acid///CHEMBL481854///CHEBI:73058///18449-41-7///6beta-hydroxyasiatic acid///(2|A,3|A,6|A)-2,3,6,23-tetrahydroxyurs-12-en-28-s///C30H48O6///(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid///Brahmsaeure///madecaic acid///madecaic acid;///Brahmanic acid;///NSC-88135///Brahmic acid;///madecassic acid;///madecassica acid;///AC1L2JTD///Ambotz18449-41-7///SCHEMBL153239///UNII-M7O1N24J82///KST-1A2317///M7O1N24J82///AR-1A3719///BDBM50244879///EBD842861///NSC 88135///ZINC14243546///AKOS015896782///AC-6055///CCG-208587///BT000886///DR003080///FT-0628064///Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2alpha,3beta,4alpha,6beta)-///(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid///(1S,2R,4aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid///(1S,2R,4AS,6AS,6BR,8R,8AR,9R,10R,11R,12AR,12BR,14BS)-8,10,11-TRIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID",null,181522,"CHEBI:73058","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73058","No description","C49H88O15",{"$nulls":3},"InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38?,39?,42?,43?,44?,45?,46?,47?,48?,49?/m1/s1","UZXCPFISFMJPAV-VQTWZWFPSA-N",{"$nulls":6},916.612322116,"Untitled","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3","UZXCPFISFMJPAV-UHFFFAOYSA-N","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38?,39?,42?,43?,44?,45?,46?,47?,48?,49?/m1/s1","UZXCPFISFMJPAV-VQTWZWFPSA-N",0,0,0,73412,"http://pubchem.ncbi.nlm.nih.gov/compound/73412","enzo///chebi","Madecassic acid///Brahmic acid///CHEMBL481854///CHEBI:73058///18449-41-7///6beta-hydroxyasiatic acid///(2|A,3|A,6|A)-2,3,6,23-tetrahydroxyurs-12-en-28-s///C30H48O6///(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid///Brahmsaeure///madecaic acid///madecaic acid;///Brahmanic acid;///NSC-88135///Brahmic acid;///madecassic acid;///madecassica acid;///AC1L2JTD///Ambotz18449-41-7///SCHEMBL153239///UNII-M7O1N24J82///KST-1A2317///M7O1N24J82///AR-1A3719///BDBM50244879///EBD842861///NSC 88135///ZINC14243546///AKOS015896782///AC-6055///CCG-208587///BT000886///DR003080///FT-0628064///Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2alpha,3beta,4alpha,6beta)-///(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid///(1S,2R,4aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid///(1S,2R,4AS,6AS,6BR,8R,8AR,9R,10R,11R,12AR,12BR,14BS)-8,10,11-TRIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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(83.086448669433594, 5235.7236328125), (85.029159545898438, 42135.0390625), (91.039749145507812, 31892.783203125), (91.491104125976562, 3465.38818359375), (95.086471557617188, 23272.21484375), (97.029083251953125, 44335.33984375), (97.101509094238281, 5921.70263671875), (99.044609069824219, 5852.06689453125), (101.02410125732422, 19982.212890625), (104.43781280517578, 10947.1533203125), (115.03984832763672, 5687.39208984375), (127.03955078125, 19894.533203125), (127.68500518798828, 4304.28955078125), (130.93540954589844, 3415.734130859375), (145.05046081542969, 4224.1455078125), (163.819091796875, 4473.36279296875), (185.04356384277344, 7101.87890625), (203.05416870117188, 8221.6328125), (235.01213073730469, 6981.56494140625), (235.03350830078125, 9071.2744140625), (243.08584594726562, 25624.13671875), (263.82525634765625, 4190.888671875), (313.27337646484375, 6666.5830078125), (347.09609985351562, 29594.66015625), (365.10659790039062, 9497.4638671875), (405.13790893554688, 84287.0546875), (497.30950927734375, 54856.15234375), (498.3153076171875, 4573.771484375), (521.3101806640625, 67220.4375), (522.32037353515625, 8193.6708984375), (526.6395263671875, 5853.14501953125), (539.1942138671875, 46428.1796875), (540.1944580078125, 46557.4609375), (541.19085693359375, 5838.3544921875), (551.808837890625, 4348.66845703125), (557.20550537109375, 16212.689453125), (558.20867919921875, 15199.8154296875), (573.20440673828125, 6768.4541015625), (574.20343017578125, 8088.0224609375), (601.19183349609375, 31271.42578125), (602.19927978515625, 37235.703125), (643.20196533203125, 6501.54443359375), (659.3609619140625, 49691.67578125), (660.20745849609375, 36525.984375), (660.37286376953125, 5107.29541015625), (661.21014404296875, 44164.14453125), (662.20849609375, 7378.62451171875), (683.36334228515625, 115229.3828125), (684.3662109375, 9819.505859375), (777.55126953125, 18546.28515625), (778.5582275390625, 5467.99658203125), (938.517333984375, 22049.67578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_ZHZAYRYUMSHSEL-IUTMSOFCSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00535171871629,"ZHZAYRYUMSHSEL-IUTMSOFCSA-N",154037,"CHEBI:77696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77696","A 2-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as hexadecyl.","C49H88O15",{"$nulls":3},"InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17-,21-19-","ZHZAYRYUMSHSEL-IUTMSOFCSA-N",{"$nulls":5},"CPD-8299",916.612322116,"16:1-18:1-DGDG","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3","ZHZAYRYUMSHSEL-UHFFFAOYSA-N","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17-,21-19-","ZHZAYRYUMSHSEL-IUTMSOFCSA-N",0,1,0,25245538,"http://pubchem.ncbi.nlm.nih.gov/compound/25245538","metacyc","16:1-18:1-DGDG///1-16:1-2-18:1-digalactosyldiacylglycerol///1-(7Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",null,154037,"CHEBI:77696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77696","A 2-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as hexadecyl.","C49H88O15",{"$nulls":3},"InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17-,21-19-","ZHZAYRYUMSHSEL-IUTMSOFCSA-N",{"$nulls":5},"CPD-8299",916.612322116,"16:1-18:1-DGDG","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3","ZHZAYRYUMSHSEL-UHFFFAOYSA-N","InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17-,21-19-","ZHZAYRYUMSHSEL-IUTMSOFCSA-N",0,1,0,25245538,"http://pubchem.ncbi.nlm.nih.gov/compound/25245538","metacyc","16:1-18:1-DGDG///1-16:1-2-18:1-digalactosyldiacylglycerol///1-(7Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
[940,9.5682403,587453.3125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(67.055168151855469, 4798.8349609375), (67.371177673339844, 3229.456787109375), (69.034423828125, 8487.3505859375), (73.029266357421875, 17305.1015625), (73.490333557128906, 3703.578369140625), (79.477317810058594, 3229.959716796875), (81.034461975097656, 4236.7626953125), (81.070884704589844, 8144.55419921875), (82.40606689453125, 3142.856689453125), (83.086494445800781, 3577.04638671875), (85.029212951660156, 23626.06640625), (91.039680480957031, 18153.734375), (95.0863037109375, 8081.44140625), (97.029251098632812, 20154.990234375), (101.75659942626953, 3723.871337890625), (106.62139129638672, 4107.41650390625), (115.04015350341797, 4659.212890625), (119.02177429199219, 3493.65478515625), (127.03957366943359, 4472.87451171875), (128.45745849609375, 3978.20166015625), (179.3721923828125, 3628.424560546875), (188.51231384277344, 3976.14013671875), (243.08615112304688, 7418.68017578125), (277.35723876953125, 3789.27392578125), (347.09487915039062, 4965.6728515625), (365.10626220703125, 7557.04541015625), (405.13711547851562, 42190.5234375), (457.53134155273438, 3863.8046875), (470.63925170898438, 4039.00244140625), (497.3115234375, 25151.587890625), (521.3115234375, 39767.17578125), (659.3656005859375, 37572.953125), (683.3619384765625, 56047.53515625), (684.36627197265625, 5456.0986328125), (717.34063720703125, 4539.1669921875), (777.55181884765625, 7627.03076171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_HZGFULHVQNOGCE-HGGLYUFDSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0116210545243,"HZGFULHVQNOGCE-HGGLYUFDSA-N",46095,"CHEBI:66321","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66321","A pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from  Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis.","C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","HZGFULHVQNOGCE-HGGLYUFDSA-N",{"$nulls":3},"LMGP06010555","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010555",null,938.588429474,"PI(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)","HZGFULHVQNOGCE-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","HZGFULHVQNOGCE-HGGLYUFDSA-N",0,1,0,52928008,"http://pubchem.ncbi.nlm.nih.gov/compound/52928008","lipidmaps","CHEBI:66321///(1beta,2alpha,3alpha)-1,2,3,23-tetrahydroxyurs-12-en-28-oic acid",null,46095,"CHEBI:66321","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66321","A pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from  Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis.","C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","HZGFULHVQNOGCE-HGGLYUFDSA-N",{"$nulls":3},"LMGP06010555","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010555",null,938.588429474,"PI(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)","HZGFULHVQNOGCE-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","HZGFULHVQNOGCE-HGGLYUFDSA-N",0,1,0,52928008,"http://pubchem.ncbi.nlm.nih.gov/compound/52928008","lipidmaps","CHEBI:66321///(1beta,2alpha,3alpha)-1,2,3,23-tetrahydroxyurs-12-en-28-oic acid",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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6538.90234375), (71.086296081542969, 4963.98681640625), (73.029289245605469, 37821.69921875), (81.034210205078125, 23023.181640625), (81.070648193359375, 35900.23828125), (83.086044311523438, 4753.90966796875), (83.681907653808594, 3754.94970703125), (85.029197692871094, 80297.859375), (91.039680480957031, 62742.3046875), (92.129722595214844, 6644.5244140625), (95.086174011230469, 31450.765625), (97.02923583984375, 67463.59375), (97.101608276367188, 5283.27392578125), (99.044990539550781, 8702.44921875), (101.02398681640625, 15880.2568359375), (104.36026000976562, 17393.171875), (104.47172546386719, 6379.103515625), (109.02927398681641, 14365.1259765625), (109.10175323486328, 21292.833984375), (110.86628723144531, 4065.21435546875), (119.08576202392578, 3999.028564453125), (127.03946685791016, 30385.2734375), (130.90354919433594, 4138.43603515625), (135.11709594726562, 5103.98779296875), (185.04322814941406, 9264.724609375), (203.05445861816406, 17782.28125), (218.02885437011719, 4354.23876953125), (234.7730712890625, 12475.9033203125), (235.03144836425781, 8210.66015625), (243.08404541015625, 33852.85546875), (259.078125, 4431.8564453125), (313.27581787109375, 9606.64453125), (337.27536010742188, 7680.51318359375), (347.0948486328125, 47087.9375), (356.36837768554688, 5117.81298828125), (365.10836791992188, 24613.205078125), (405.1375732421875, 134181.765625), (405.18646240234375, 6340.041015625), (406.13894653320312, 7185.4111328125), (497.3076171875, 64026.45703125), (498.31182861328125, 6370.61669921875), (521.31072998046875, 108721.234375), (522.31719970703125, 8366.2490234375), (653.7781982421875, 5394.11376953125), (659.36358642578125, 76909.5390625), (660.36456298828125, 9517.03125), (683.36114501953125, 174898.234375), (684.3712158203125, 24272.68359375), (768.86004638671875, 4982.2177734375), (777.5540771484375, 32884.70703125), (851.93927001953125, 6817.63134765625), (880.94842529296875, 5270.2099609375), (937.581298828125, 7812.18603515625), (938.58843994140625, 34345.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_MZOUUUMHDQUSRY-JPDDYYPYSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0103091874378,"MZOUUUMHDQUSRY-JPDDYYPYSA-N",78609,"CHEBI:73058","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73058","A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer).","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,41,44-49,52-56H,3-11,13,15-17,19,21-23,25,27-40H2,1-2H3,(H,57,58)/b14-12-,20-18-,26-24-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","MZOUUUMHDQUSRY-JPDDYYPYSA-N",{"$nulls":3},"LMGP06010490","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010490",null,916.604079538,"PI(20:0/20:3(8Z,11Z,14Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,41,44-49,52-56H,3-11,13,15-17,19,21-23,25,27-40H2,1-2H3,(H,57,58)","MZOUUUMHDQUSRY-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,41,44-49,52-56H,3-11,13,15-17,19,21-23,25,27-40H2,1-2H3,(H,57,58)/b14-12-,20-18-,26-24-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","MZOUUUMHDQUSRY-JPDDYYPYSA-N",0,1,0,52927943,"http://pubchem.ncbi.nlm.nih.gov/compound/52927943","lipidmaps","Madecassic acid///Brahmic acid///CHEMBL481854///CHEBI:73058///18449-41-7///6beta-hydroxyasiatic acid///(2|A,3|A,6|A)-2,3,6,23-tetrahydroxyurs-12-en-28-s///C30H48O6///(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid///Brahmsaeure///madecaic acid///madecaic acid;///Brahmanic acid;///NSC-88135///Brahmic acid;///madecassic acid;///madecassica acid;///AC1L2JTD///Ambotz18449-41-7///SCHEMBL153239///UNII-M7O1N24J82///KST-1A2317///M7O1N24J82///AR-1A3719///BDBM50244879///EBD842861///NSC 88135///ZINC14243546///AKOS015896782///AC-6055///CCG-208587///BT000886///DR003080///FT-0628064///Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2alpha,3beta,4alpha,6beta)-///(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid///(1S,2R,4aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid///(1S,2R,4AS,6AS,6BR,8R,8AR,9R,10R,11R,12AR,12BR,14BS)-8,10,11-TRIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID",null,78609,"CHEBI:73058","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73058","A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer).","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,41,44-49,52-56H,3-11,13,15-17,19,21-23,25,27-40H2,1-2H3,(H,57,58)/b14-12-,20-18-,26-24-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","MZOUUUMHDQUSRY-JPDDYYPYSA-N",{"$nulls":3},"LMGP06010490","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010490",null,916.604079538,"PI(20:0/20:3(8Z,11Z,14Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,41,44-49,52-56H,3-11,13,15-17,19,21-23,25,27-40H2,1-2H3,(H,57,58)","MZOUUUMHDQUSRY-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,41,44-49,52-56H,3-11,13,15-17,19,21-23,25,27-40H2,1-2H3,(H,57,58)/b14-12-,20-18-,26-24-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","MZOUUUMHDQUSRY-JPDDYYPYSA-N",0,1,0,52927943,"http://pubchem.ncbi.nlm.nih.gov/compound/52927943","lipidmaps","Madecassic acid///Brahmic acid///CHEMBL481854///CHEBI:73058///18449-41-7///6beta-hydroxyasiatic acid///(2|A,3|A,6|A)-2,3,6,23-tetrahydroxyurs-12-en-28-s///C30H48O6///(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid///Brahmsaeure///madecaic acid///madecaic acid;///Brahmanic acid;///NSC-88135///Brahmic acid;///madecassic acid;///madecassica acid;///AC1L2JTD///Ambotz18449-41-7///SCHEMBL153239///UNII-M7O1N24J82///KST-1A2317///M7O1N24J82///AR-1A3719///BDBM50244879///EBD842861///NSC 88135///ZINC14243546///AKOS015896782///AC-6055///CCG-208587///BT000886///DR003080///FT-0628064///Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2alpha,3beta,4alpha,6beta)-///(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid///(1S,2R,4aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid///(1S,2R,4AS,6AS,6BR,8R,8AR,9R,10R,11R,12AR,12BR,14BS)-8,10,11-TRIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
[940,9.7509527,1678659.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(67.055229187011719, 9595.375), (69.034431457519531, 16764.3671875), (69.070526123046875, 3629.88720703125), (72.936164855957031, 3596.305419921875), (73.029273986816406, 23403.529296875), (77.613037109375, 4285.62451171875), (81.034042358398438, 7404.4697265625), (81.070625305175781, 18930.72265625), (83.08612060546875, 5518.828125), (85.029304504394531, 32996.3828125), (85.102005004882812, 5159.7607421875), (91.040077209472656, 27306.412109375), (93.070602416992188, 5783.93310546875), (94.806640625, 3657.265625), (95.08624267578125, 19165.400390625), (97.029205322265625, 39418.671875), (99.044631958007812, 6401.9462890625), (101.02385711669922, 8198.58984375), (103.03966522216797, 6252.38330078125), (106.4754638671875, 3571.27294921875), (109.02912139892578, 4861.072265625), (109.10164642333984, 9306.1298828125), (127.03948974609375, 9337.8828125), (130.13731384277344, 3953.4384765625), (203.05293273925781, 4111.36376953125), (232.43429565429688, 3650.000244140625), (235.03120422363281, 6566.25244140625), (243.08544921875, 9197.5654296875), (252.91864013671875, 4676.6259765625), (258.5421142578125, 3943.697998046875), (289.78656005859375, 4233.42431640625), (347.09490966796875, 32652.9375), (363.090576171875, 4480.5107421875), (365.10641479492188, 8706.048828125), (405.13748168945312, 66510.28125), (446.0494384765625, 4134.52734375), (471.44512939453125, 3823.398193359375), (497.31182861328125, 45060.95703125), (498.31402587890625, 4660.46630859375), (511.22958374023438, 3815.574462890625), (521.3095703125, 72527.6875), (562.06536865234375, 4022.198486328125), (620.8218994140625, 3857.51513671875), (659.36114501953125, 59534.37890625), (660.37091064453125, 5306.326171875), (683.36126708984375, 83056.859375), (684.36260986328125, 6054.32763671875), (777.54766845703125, 16732.947265625), (938.5987548828125, 25934.9609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_SEYSLRAMUBERFV-FPJNARQBSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00952375930804,"SEYSLRAMUBERFV-FPJNARQBSA-N",112660,"CHEBI:77696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77696","A 2-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as hexadecyl.","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",{"$nulls":3},"LMGP06010331","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010331",null,916.604079538,"PI(18:2(9Z,12Z)/22:1(11Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)","SEYSLRAMUBERFV-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",0,1,0,52927784,"http://pubchem.ncbi.nlm.nih.gov/compound/52927784","lipidmaps","[O-(2-O-Hexadecyl-L-glycero-3-phospho)choline]anion",null,112660,"CHEBI:77696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77696","A 2-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as hexadecyl.","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",{"$nulls":3},"LMGP06010331","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010331",null,916.604079538,"PI(18:2(9Z,12Z)/22:1(11Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)","SEYSLRAMUBERFV-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",0,1,0,52927784,"http://pubchem.ncbi.nlm.nih.gov/compound/52927784","lipidmaps","[O-(2-O-Hexadecyl-L-glycero-3-phospho)choline]anion",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
[940,9.2811785,642912.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(67.055183410644531, 6476.7978515625), (69.034339904785156, 21644.70703125), (69.07073974609375, 3595.39794921875), (70.037590026855469, 3083.3994140625), (71.013542175292969, 3561.95751953125), (73.029289245605469, 17807.03125), (81.070709228515625, 15125.84375), (84.767951965332031, 3014.423095703125), (85.029228210449219, 23308.48046875), (85.708404541015625, 2990.4033203125), (89.033317565917969, 3572.9892578125), (91.039756774902344, 4366.58837890625), (91.118949890136719, 3975.4384765625), (93.070838928222656, 5099.447265625), (95.086311340332031, 6990.34716796875), (97.02349853515625, 3278.672607421875), (97.029159545898438, 36003.94140625), (99.04498291015625, 5440.22802734375), (101.02421569824219, 6290.2685546875), (105.55347442626953, 3795.725830078125), (110.17286682128906, 3339.301025390625), (120.09792327880859, 4578.98876953125), (127.03929901123047, 5262.72314453125), (156.54840087890625, 3597.935302734375), (243.08404541015625, 4594.1796875), (270.9256591796875, 3492.0322265625), (384.35604858398438, 3895.8447265625), (659.3609619140625, 5578.10009765625), (683.35992431640625, 26855.94140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_KUYMFCIIQRYGCH-MHTMAYHZSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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acid",null,64613,{"$nulls":3},"C51H87O13P","HMDB40772","http://www.hmdb.ca/metabolites/HMDB40772",null,"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,24-22-,29-27-,35-33-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","KUYMFCIIQRYGCH-MHTMAYHZSA-N",{"$nulls":3},"LMGP06010804","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010804",null,938.588429474,"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H,59,60)","KUYMFCIIQRYGCH-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,24-22-,29-27-,35-33-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","KUYMFCIIQRYGCH-MHTMAYHZSA-N",0,1,0,52928257,"http://pubchem.ncbi.nlm.nih.gov/compound/52928257","lipidmaps","Isothankunic 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0.00054857990946]",0.0193996609636,"KUYMFCIIQRYGCH-MHTMAYHZSA-N",64613,{"$nulls":3},"C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,24-22-,29-27-,35-33-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","KUYMFCIIQRYGCH-MHTMAYHZSA-N",{"$nulls":3},"LMGP06010804","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010804",null,938.588429474,"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H,59,60)","KUYMFCIIQRYGCH-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,24-22-,29-27-,35-33-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","KUYMFCIIQRYGCH-MHTMAYHZSA-N",0,1,0,52928257,"http://pubchem.ncbi.nlm.nih.gov/compound/52928257","lipidmaps","3,5,9-Trioxa-4-phosphaheptadecan-1-aminium, 4-hydroxy-N,N,N-trimethyl-7-(octyloxy)-, inner salt, 4-oxide, (R)-",null,64613,{"$nulls":3},"C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,24-22-,29-27-,35-33-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","KUYMFCIIQRYGCH-MHTMAYHZSA-N",{"$nulls":3},"LMGP06010804","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010804",null,938.588429474,"PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H,59,60)","KUYMFCIIQRYGCH-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,24-22-,29-27-,35-33-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","KUYMFCIIQRYGCH-MHTMAYHZSA-N",0,1,0,52928257,"http://pubchem.ncbi.nlm.nih.gov/compound/52928257","lipidmaps","3,5,9-Trioxa-4-phosphaheptadecan-1-aminium, 4-hydroxy-N,N,N-trimethyl-7-(octyloxy)-, inner salt, 4-oxide, (R)-",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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(662.2181396484375, 26605.541015625), (683.35986328125, 242212.421875), (684.35888671875, 40452.25), (777.5457763671875, 50474.84765625), (778.55517578125, 8501.5068359375), (851.64630126953125, 5641.271484375), (938.58221435546875, 111418.6640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_XSPGUITUYOVWLX-PZZZPOMMSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.146013646139,"XSPGUITUYOVWLX-PZZZPOMMSA-N",143574,"CHEBI:38213///CHEBI:6820","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38213///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6820","A member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group.///A hydrochloride that is the monohydrochloride salt of methapyrilene.","C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,26,28,32,34,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-25,27,29-31,33,35-42H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,22-21-,28-26-,34-32-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","XSPGUITUYOVWLX-PZZZPOMMSA-N",null,"C11114","http://www.genome.jp/dbget-bin/www_bget?C11114","LMGP06010718","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010718",null,938.588429474,"PI(22:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,26,28,32,34,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-25,27,29-31,33,35-42H2,1-2H3,(H,59,60)","XSPGUITUYOVWLX-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,26,28,32,34,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-25,27,29-31,33,35-42H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,22-21-,28-26-,34-32-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","XSPGUITUYOVWLX-PZZZPOMMSA-N",0,1,0,52928171,"http://pubchem.ncbi.nlm.nih.gov/compound/52928171","lipidmaps","methapyrilene///Thenylpyramine///Restryl///Thionylan///Paradormalene///Pyrinistab///Pyrinistol///Thenylene///Lullamin///Semikon///Tenalin///Rest-on///Sleepwell///Metapyrilene///Histadryl///Lulamin///methypyrilene///Pyrahistine///Histase///Thenylene base///Tenalin base///RCRA waste number U155///91-80-5///Metapirilene [DCIT]///Methapyrilene, (base)///1,2-Ethanediamine, N,N-dimethyl-N'-2-pyridinyl-N'-(2-thienylmethyl)-///AH-42///NCI-C55550///N,N-Dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine///Methapyrilene [INN:BAN]///RCRA waste no. U155///Metapirileno [INN-Spanish]///Methapyrilenum [INN-Latin]///CCRIS 5429///CHEBI:6820///UNII-A01LX40298///HSDB 4163///N-(alpha-Pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine///A 3322///N,N-Dimethyl-N'-2-pyridinyl-N'-(2-thienylmethyl)-1,2-ethanediamine///NCI-C09018///Methapyriline///EINECS 202-099-8///2-[[2-(Dimethylamino)ethyl]-2-thenylamino]pyridine///BRN 0220729///N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine///2-((2-(Dimethylamino)ethyl)-2-thenylamino)pyridine///Pyridine, 2-((2-(dimethylamino)ethyl)-2-thenylamino)-///Pyridine, 2-[[2-(dimethylamino)ethyl]-2-thenylamino]-///N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine///CAS-135-23-9///Metapirilene///Metapirileno///Methapyrilenum///Teralin (Salt/Mix)///Histadyl (Salt/Mix)///Lullamin (Salt/Mix)///Methacon (Salt/Mix)///Somnicaps (Salt/Mix)///Spectrum_001573///AC1L1HEP///Prestwick0_000342///Prestwick1_000342///Prestwick2_000342///Prestwick3_000342///Spectrum2_001986///Spectrum3_001902///Spectrum4_000176///Spectrum5_001017///Lopac-M-9125///Tem-Histine (Salt/Mix)///Lopac0_000851///SCHEMBL19209///BSPBio_000403///BSPBio_003464///KBioGR_000691///KBioSS_002053///DivK1c_000928///SPBio_002171///SPBio_002324///BPBio1_000445///CHEMBL1411979///BDBM81469///CTK6I0815///KBio1_000928///KBio2_002053///KBio2_004621///KBio2_007189///KBio3_002968///HNJJXZKZRAWDPF-UHFFFAOYSA-N///NINDS_000928///NSC_4098///ZINC2510048///A01LX40298///CCG-204934///LS-1929///MCULE-7834983827///CAS_91-80-5///IDI1_000928///NCGC00015704-01///NCGC00015704-02///NCGC00015704-03///NCGC00015704-04///NCGC00015704-05///NCGC00015704-06///NCGC00162277-01///HE054940///HE413048///AB00053658///C11114///2-[(2-dimethylaminoethyl)-2-thenylamino]pyridine///5-22-08-00401 (Beilstein Handbook Reference)///L001018///BRD-K47323024-003-05-3///3B1-008991///N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine///METHAPYRILENE (SEE ALSO METHAPYRILENE HYDROCHLORIDE 135-23-9)///N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine///N-(.alpha.-Pyridyl)-N-(.alpha.-thenyl)-N',N'-dimethylethylenediamine///N,N-dimethyl-N'-(pyridin-2-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine",null,143574,"CHEBI:38213///CHEBI:6820","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38213///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6820","A member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group.///A hydrochloride that is the monohydrochloride salt of methapyrilene.","C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,26,28,32,34,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-25,27,29-31,33,35-42H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,22-21-,28-26-,34-32-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","XSPGUITUYOVWLX-PZZZPOMMSA-N",null,"C11114","http://www.genome.jp/dbget-bin/www_bget?C11114","LMGP06010718","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010718",null,938.588429474,"PI(22:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,26,28,32,34,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-25,27,29-31,33,35-42H2,1-2H3,(H,59,60)","XSPGUITUYOVWLX-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,26,28,32,34,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,23-25,27,29-31,33,35-42H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,22-21-,28-26-,34-32-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","XSPGUITUYOVWLX-PZZZPOMMSA-N",0,1,0,52928171,"http://pubchem.ncbi.nlm.nih.gov/compound/52928171","lipidmaps","methapyrilene///Thenylpyramine///Restryl///Thionylan///Paradormalene///Pyrinistab///Pyrinistol///Thenylene///Lullamin///Semikon///Tenalin///Rest-on///Sleepwell///Metapyrilene///Histadryl///Lulamin///methypyrilene///Pyrahistine///Histase///Thenylene base///Tenalin base///RCRA waste number U155///91-80-5///Metapirilene [DCIT]///Methapyrilene, (base)///1,2-Ethanediamine, N,N-dimethyl-N'-2-pyridinyl-N'-(2-thienylmethyl)-///AH-42///NCI-C55550///N,N-Dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine///Methapyrilene [INN:BAN]///RCRA waste no. U155///Metapirileno [INN-Spanish]///Methapyrilenum [INN-Latin]///CCRIS 5429///CHEBI:6820///UNII-A01LX40298///HSDB 4163///N-(alpha-Pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine///A 3322///N,N-Dimethyl-N'-2-pyridinyl-N'-(2-thienylmethyl)-1,2-ethanediamine///NCI-C09018///Methapyriline///EINECS 202-099-8///2-[[2-(Dimethylamino)ethyl]-2-thenylamino]pyridine///BRN 0220729///N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine///2-((2-(Dimethylamino)ethyl)-2-thenylamino)pyridine///Pyridine, 2-((2-(dimethylamino)ethyl)-2-thenylamino)-///Pyridine, 2-[[2-(dimethylamino)ethyl]-2-thenylamino]-///N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine///CAS-135-23-9///Metapirilene///Metapirileno///Methapyrilenum///Teralin (Salt/Mix)///Histadyl (Salt/Mix)///Lullamin (Salt/Mix)///Methacon (Salt/Mix)///Somnicaps (Salt/Mix)///Spectrum_001573///AC1L1HEP///Prestwick0_000342///Prestwick1_000342///Prestwick2_000342///Prestwick3_000342///Spectrum2_001986///Spectrum3_001902///Spectrum4_000176///Spectrum5_001017///Lopac-M-9125///Tem-Histine (Salt/Mix)///Lopac0_000851///SCHEMBL19209///BSPBio_000403///BSPBio_003464///KBioGR_000691///KBioSS_002053///DivK1c_000928///SPBio_002171///SPBio_002324///BPBio1_000445///CHEMBL1411979///BDBM81469///CTK6I0815///KBio1_000928///KBio2_002053///KBio2_004621///KBio2_007189///KBio3_002968///HNJJXZKZRAWDPF-UHFFFAOYSA-N///NINDS_000928///NSC_4098///ZINC2510048///A01LX40298///CCG-204934///LS-1929///MCULE-7834983827///CAS_91-80-5///IDI1_000928///NCGC00015704-01///NCGC00015704-02///NCGC00015704-03///NCGC00015704-04///NCGC00015704-05///NCGC00015704-06///NCGC00162277-01///HE054940///HE413048///AB00053658///C11114///2-[(2-dimethylaminoethyl)-2-thenylamino]pyridine///5-22-08-00401 (Beilstein Handbook Reference)///L001018///BRD-K47323024-003-05-3///3B1-008991///N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine///METHAPYRILENE (SEE ALSO METHAPYRILENE HYDROCHLORIDE 135-23-9)///N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine///N-(.alpha.-Pyridyl)-N-(.alpha.-thenyl)-N',N'-dimethylethylenediamine///N,N-dimethyl-N'-(pyridin-2-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,23,41,44-49,52-56H,3-10,12,14-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SXTIRXWPEWHJCE-KTKXQPAFSA-N",{"$nulls":3},"LMGP06010737","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010737",null,916.604079538,"PI(22:2(13Z,16Z)/18:1(9Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,23,41,44-49,52-56H,3-10,12,14-16,20-22,24-40H2,1-2H3,(H,57,58)","SXTIRXWPEWHJCE-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,23,41,44-49,52-56H,3-10,12,14-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SXTIRXWPEWHJCE-KTKXQPAFSA-N",0,1,0,52928190,"http://pubchem.ncbi.nlm.nih.gov/compound/52928190","lipidmaps","CHEBI:67432///CHEMBL1795996///2-(2-Hydroxy-4-methylphenyl)-2-methoxypropyl (2Z)-2-methyl-2-butenoate///(Z)-2-Methyl-2-butenoic acid 2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl ester",null,117327,"CHEBI:67432","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67432","A natural product found in Eupatorium cannabinum subspecies asiaticum. 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description","C51H87O13P",{"$nulls":3},"InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","HZGFULHVQNOGCE-HGGLYUFDSA-N",{"$nulls":3},"LMGP06010555","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010555",null,938.588429474,"PI(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)","HZGFULHVQNOGCE-UHFFFAOYSA-N","InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43,46-51,54-58H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-,46?,47-,48?,49?,50?,51-/m1/s1","HZGFULHVQNOGCE-HGGLYUFDSA-N",0,1,0,52928008,"http://pubchem.ncbi.nlm.nih.gov/compound/52928008","lipidmaps",null,null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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77453.3203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_SEYSLRAMUBERFV-FPJNARQBSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0100520925281,"d":"1.01E-02"},"SEYSLRAMUBERFV-FPJNARQBSA-N",112660,null,null,"No description","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",{"$nulls":3},"LMGP06010331","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010331",null,916.604079538,"PI(18:2(9Z,12Z)/22:1(11Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)","SEYSLRAMUBERFV-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",0,1,0,52927784,"http://pubchem.ncbi.nlm.nih.gov/compound/52927784","lipidmaps",null,null,112660,null,null,"No description","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",{"$nulls":3},"LMGP06010331","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010331",null,916.604079538,"PI(18:2(9Z,12Z)/22:1(11Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)","SEYSLRAMUBERFV-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SEYSLRAMUBERFV-FPJNARQBSA-N",0,1,0,52927784,"http://pubchem.ncbi.nlm.nih.gov/compound/52927784","lipidmaps",null,null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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major species at pH 7.3.///The mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid.","C49H89O13P","HMDB13248","http://www.hmdb.ca/metabolites/HMDB13248",null,"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,41,44-49,52-56H,3-11,13,15-16,21-40H2,1-2H3,(H,57,58)/b14-12-,19-17-,20-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","RLMYRRHZNVHKLO-GCJUTATCSA-N",null,"C03343","http://www.genome.jp/dbget-bin/www_bget?C03343","LMGP06010516","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010516","2-ETHYLHEXYL-PHTHALATE",916.604079538,"PI(20:1(11Z)/20:2(11Z,14Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,41,44-49,52-56H,3-11,13,15-16,21-40H2,1-2H3,(H,57,58)","RLMYRRHZNVHKLO-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,41,44-49,52-56H,3-11,13,15-16,21-40H2,1-2H3,(H,57,58)/b14-12-,19-17-,20-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","RLMYRRHZNVHKLO-GCJUTATCSA-N",0,1,0,52927969,"http://pubchem.ncbi.nlm.nih.gov/compound/52927969","lipidmaps","Mehp///4376-20-9///2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid///Mono(2-ethylhexyl) phthalate///2-Ethylhexyl hydrogen phthalate///Mono(2-ethylhexyl)phthalate///PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER///Monoethylhexyl phthalate///MONO-2-ETHYLHEXYL PHTHALATE///Mono-(2-ethylhexyl)phthalate///mono-ethylhexyl///BAR 1///monoethylhexylphthalate///mono-ethylhexylphthalate///(2-Ethylhexyl) hydrogen phthalate///1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester///PHTHALIC ACID MONOOCTYL ESTER///Monoethylhexyl phthalic acid///phthalicacidmonoethylhexylester///phthalicacid,2-ethylhexylester///Phthalic acid, mono-(2-ethylhexyl) ester///Phthalate, mono(2-ethylhexyl)///CCRIS 1742///Monoethylhexyl phthalate (mEHP)///PHTHALICACIDMONOETHYLHEXYL///2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid///CHEBI:17243///EINECS 224-477-1///2-(2-ethylhexoxycarbonyl)benzoic acid///PHTHALICACIDMONO-2-ETHYLEXYLESTER///NCGC00090773-04///Phthalic acid hydrogen 1-(2-ethylhexyl) ester///Phthalic acid, 2-ethylhexyl ester (6CI,7CI)///Phthalic acid 1-hydrogen 2-(2-ethylhexyl) ester///1,2-benzenedicarboxylicacid,mono(2-ethylhexyl)ester///Phthalic acid, mono-2-ethylhexyl ester///2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid///MEHP-d4///DSSTox_CID_5680///AC1L2G6A///DSSTox_RID_77879///DSSTox_GSID_25680///SCHEMBL472689///mono-(2-ethyl)hexyl phthalate///Mono-(2-ethylhexyl) phthalate///rac Mono(ethylhexyl) Phthalate///CHEMBL1867438///CTK4I7715///HMDB13248///Mono(2-ethylhexyl) Phthalate-d4///DJDSLBVSSOQSLW-UHFFFAOYSA-N///phthalic acid, 2-ethylhexyl ester///Phthalicacidmono-2-ethylhexylester///Mono-(2-ethylhexyl) phthalate-d4///rac Mono(ethylhexyl) Phthalate-d4///2-Ethylhexyl Hydrogen Phthalate-d4///ACT03365///Phthalic acid mono-2-ethylhexylester///Tox21_400076///ANW-46711///25425-73-4 (hydrochloride salt)///AKOS015902975///LS-1260///2-(2-ethylhexyloxycarbonyl)benzoic acid///Phthalic Acid Mono(2-ethylhexyl) Ester///NCGC00090773-01///NCGC00090773-02///NCGC00090773-03///NCGC00090773-05///NCGC00090773-06///AK-81908///LP088934///OR013953///CAS-4376-20-9///DB-007821///Phthalic Acid-d4 Mono(2-ethylhexyl) Ester///TR-016969///4CH-009018///FT-0082535///FT-0600523///P1073///ST24027395///W6291///C03343///2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid #///1,2-Benzenedicarboxylic Acid Mono(2-ethylhexyl) Ester///1,2-Benzenedicarboxylicacid, 1-(2-ethylhexyl) ester///BRD-A18246003-001-01-1///I14-18968///1,2-(Benzene-d4)dicarboxylic Acid Mono(2-ethylhexyl) Ester///1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester (9CI)",null,107721,"CHEBI:17243///CHEBI:58071","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17243///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58071","Conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3.///The mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid.","C49H89O13P","HMDB13248","http://www.hmdb.ca/metabolites/HMDB13248",null,"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,41,44-49,52-56H,3-11,13,15-16,21-40H2,1-2H3,(H,57,58)/b14-12-,19-17-,20-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","RLMYRRHZNVHKLO-GCJUTATCSA-N",null,"C03343","http://www.genome.jp/dbget-bin/www_bget?C03343","LMGP06010516","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010516","2-ETHYLHEXYL-PHTHALATE",916.604079538,"PI(20:1(11Z)/20:2(11Z,14Z))","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,41,44-49,52-56H,3-11,13,15-16,21-40H2,1-2H3,(H,57,58)","RLMYRRHZNVHKLO-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,41,44-49,52-56H,3-11,13,15-16,21-40H2,1-2H3,(H,57,58)/b14-12-,19-17-,20-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","RLMYRRHZNVHKLO-GCJUTATCSA-N",0,1,0,52927969,"http://pubchem.ncbi.nlm.nih.gov/compound/52927969","lipidmaps","Mehp///4376-20-9///2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid///Mono(2-ethylhexyl) phthalate///2-Ethylhexyl hydrogen phthalate///Mono(2-ethylhexyl)phthalate///PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER///Monoethylhexyl phthalate///MONO-2-ETHYLHEXYL PHTHALATE///Mono-(2-ethylhexyl)phthalate///mono-ethylhexyl///BAR 1///monoethylhexylphthalate///mono-ethylhexylphthalate///(2-Ethylhexyl) hydrogen phthalate///1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester///PHTHALIC ACID MONOOCTYL ESTER///Monoethylhexyl phthalic acid///phthalicacidmonoethylhexylester///phthalicacid,2-ethylhexylester///Phthalic acid, mono-(2-ethylhexyl) ester///Phthalate, mono(2-ethylhexyl)///CCRIS 1742///Monoethylhexyl phthalate (mEHP)///PHTHALICACIDMONOETHYLHEXYL///2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid///CHEBI:17243///EINECS 224-477-1///2-(2-ethylhexoxycarbonyl)benzoic acid///PHTHALICACIDMONO-2-ETHYLEXYLESTER///NCGC00090773-04///Phthalic acid hydrogen 1-(2-ethylhexyl) ester///Phthalic acid, 2-ethylhexyl ester (6CI,7CI)///Phthalic acid 1-hydrogen 2-(2-ethylhexyl) ester///1,2-benzenedicarboxylicacid,mono(2-ethylhexyl)ester///Phthalic acid, mono-2-ethylhexyl ester///2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid///MEHP-d4///DSSTox_CID_5680///AC1L2G6A///DSSTox_RID_77879///DSSTox_GSID_25680///SCHEMBL472689///mono-(2-ethyl)hexyl phthalate///Mono-(2-ethylhexyl) phthalate///rac Mono(ethylhexyl) Phthalate///CHEMBL1867438///CTK4I7715///HMDB13248///Mono(2-ethylhexyl) Phthalate-d4///DJDSLBVSSOQSLW-UHFFFAOYSA-N///phthalic acid, 2-ethylhexyl ester///Phthalicacidmono-2-ethylhexylester///Mono-(2-ethylhexyl) phthalate-d4///rac Mono(ethylhexyl) Phthalate-d4///2-Ethylhexyl Hydrogen Phthalate-d4///ACT03365///Phthalic acid mono-2-ethylhexylester///Tox21_400076///ANW-46711///25425-73-4 (hydrochloride salt)///AKOS015902975///LS-1260///2-(2-ethylhexyloxycarbonyl)benzoic acid///Phthalic Acid Mono(2-ethylhexyl) Ester///NCGC00090773-01///NCGC00090773-02///NCGC00090773-03///NCGC00090773-05///NCGC00090773-06///AK-81908///LP088934///OR013953///CAS-4376-20-9///DB-007821///Phthalic Acid-d4 Mono(2-ethylhexyl) Ester///TR-016969///4CH-009018///FT-0082535///FT-0600523///P1073///ST24027395///W6291///C03343///2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid #///1,2-Benzenedicarboxylic Acid Mono(2-ethylhexyl) Ester///1,2-Benzenedicarboxylicacid, 1-(2-ethylhexyl) ester///BRD-A18246003-001-01-1///I14-18968///1,2-(Benzene-d4)dicarboxylic Acid Mono(2-ethylhexyl) Ester///1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester (9CI)",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
[940,9.5453687,671551.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(67.054916381835938, 5361.880859375), (69.034217834472656, 6562.22998046875), (69.070709228515625, 3458.884033203125), (73.029022216796875, 7705.88525390625), (81.070472717285156, 5100.095703125), (85.029090881347656, 24293.978515625), (91.039505004882812, 19107.576171875), (95.086135864257812, 16313.1328125), (97.028907775878906, 24291.486328125), (101.02381896972656, 7589.16650390625), (127.03893280029297, 7176.35595703125), (185.04325866699219, 4512.837890625), (243.08480834960938, 8708.3291015625), (313.27548217773438, 5364.56591796875), (347.0958251953125, 21571.62109375), (405.13626098632812, 50491.5546875), (467.03610229492188, 4534.72607421875), (495.105712890625, 4357.18603515625), (497.30923461914062, 21604.955078125), (521.30657958984375, 40509.09375), (659.36517333984375, 36113.3359375), (683.35919189453125, 55956.28125), (777.5472412109375, 14987.408203125), (797.47686767578125, 4737.96826171875), (817.21148681640625, 4526.9267578125), (938.6053466796875, 19147.21875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_SUUUMHPKRWSDQO-DFYTYPDYSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0077859151103,"d":"7.79E-03"},"SUUUMHPKRWSDQO-DFYTYPDYSA-N",116630,null,null,"No description","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,41,44-49,52-56H,3-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3,(H,57,58)/b14-12-,23-18-,29-27-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SUUUMHPKRWSDQO-DFYTYPDYSA-N",{"$nulls":3},"LMGP06010360","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010360",null,916.604079538,"PI(18:3(6Z,9Z,12Z)/22:0)","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,41,44-49,52-56H,3-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3,(H,57,58)","SUUUMHPKRWSDQO-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,41,44-49,52-56H,3-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3,(H,57,58)/b14-12-,23-18-,29-27-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SUUUMHPKRWSDQO-DFYTYPDYSA-N",0,1,0,52927813,"http://pubchem.ncbi.nlm.nih.gov/compound/52927813","lipidmaps",null,null,116630,null,null,"No description","C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,41,44-49,52-56H,3-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3,(H,57,58)/b14-12-,23-18-,29-27-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SUUUMHPKRWSDQO-DFYTYPDYSA-N",{"$nulls":3},"LMGP06010360","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010360",null,916.604079538,"PI(18:3(6Z,9Z,12Z)/22:0)","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,41,44-49,52-56H,3-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3,(H,57,58)","SUUUMHPKRWSDQO-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,41,44-49,52-56H,3-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3,(H,57,58)/b14-12-,23-18-,29-27-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","SUUUMHPKRWSDQO-DFYTYPDYSA-N",0,1,0,52927813,"http://pubchem.ncbi.nlm.nih.gov/compound/52927813","lipidmaps",null,null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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A///LMPR0103200001///53915-44-9",null,10829,{"$nulls":3},"C49H89O13P",{"$nulls":3},"InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,25-23-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","BOLQOVDYPKPXHX-DRGDKKTNSA-N",{"$nulls":3},"LMGP06010576","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP06010576",null,916.604079538,"PI(20:3(8Z,11Z,14Z)/20:0)","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)","BOLQOVDYPKPXHX-UHFFFAOYSA-N","InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,25-23-/t41-,44?,45-,46?,47?,48?,49-/m1/s1","BOLQOVDYPKPXHX-DRGDKKTNSA-N",0,1,0,52928029,"http://pubchem.ncbi.nlm.nih.gov/compound/52928029","lipidmaps","Emmotin A///LMPR0103200001///53915-44-9",null,2266,"D","GenotypeAN2",601529.79775,175366.242313,3.43013449918,0.0186328419343,"939.6014@10.22",0.177178093402,10.22]
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description","C12H13N2O+","HMDB35170","http://www.hmdb.ca/metabolites/HMDB35170",null,"InChI=1S/C12H13N2O/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11/h3-9H,1-2H3/q+1","JJAUDUMTDBMCJW-UHFFFAOYSA-N",{"$nulls":6},201.102239456,"AC1L49TT","InChI=1S/C12H13N2O/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11/h3-9H,1-2H3/q+1","JJAUDUMTDBMCJW-UHFFFAOYSA-N","InChI=1S/C12H13N2O/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11/h3-9H,1-2H3/q+1","JJAUDUMTDBMCJW-UHFFFAOYSA-N",0,1,1,181860,"http://pubchem.ncbi.nlm.nih.gov/compound/181860","hmdb","AC1L49TT///1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one///4-(1-Methylpyridinium-4-yl)-1-methylpyridin-2(1H)-one///1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)///1-methyl-4-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)pyridin-1-ium",null,55018,null,null,"No description","C12H13N2O+","HMDB35170","http://www.hmdb.ca/metabolites/HMDB35170",null,"InChI=1S/C12H13N2O/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11/h3-9H,1-2H3/q+1","JJAUDUMTDBMCJW-UHFFFAOYSA-N",{"$nulls":6},201.102239456,"AC1L49TT","InChI=1S/C12H13N2O/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11/h3-9H,1-2H3/q+1","JJAUDUMTDBMCJW-UHFFFAOYSA-N","InChI=1S/C12H13N2O/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11/h3-9H,1-2H3/q+1","JJAUDUMTDBMCJW-UHFFFAOYSA-N",0,1,1,181860,"http://pubchem.ncbi.nlm.nih.gov/compound/181860","hmdb","AC1L49TT///1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one///4-(1-Methylpyridinium-4-yl)-1-methylpyridin-2(1H)-one///1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)///1-methyl-4-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)pyridin-1-ium",null,11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,5.06]
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group.","C11H10O4","HMDB29472","http://www.hmdb.ca/metabolites/HMDB29472",null,"InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3","XSSGQRFNGHRFBC-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"Isoeugenitol","InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3","XSSGQRFNGHRFBC-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3","XSSGQRFNGHRFBC-UHFFFAOYSA-N",0,1,0,5318562,"http://pubchem.ncbi.nlm.nih.gov/compound/5318562","chebi///hmdb","Isoeugenitol///479-06-1///KBio1_001073///Spectrum_000601///SpecPlus_000033///AC1NSX0F///Spectrum2_000569///Spectrum3_000687///Spectrum4_001501///Spectrum5_000261///BSPBio_002413///KBioGR_002161///KBioSS_001081///SPECTRUM200449///DivK1c_006129///SPBio_000358///CHEMBL1371435///KBio2_001081///KBio2_003649///KBio2_006217///KBio3_001633///CCG-38735///ZINC03472623///SDCCGMLS-0066885.P001///NCGC00095479-01///NCGC00095479-02///NCGC00178664-01///5,7-dihydroxy-2,8-dimethylchromen-4-one///5,7-dihydroxy-2,8-dimethyl-chromen-4-one///5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one///BRD-K05737787-001-02-2",null,143564,"CHEBI:92103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92103","An acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-oxoundec-10-en-1-yl group.","C11H10O4","HMDB29472","http://www.hmdb.ca/metabolites/HMDB29472",null,"InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3","XSSGQRFNGHRFBC-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"Isoeugenitol","InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3","XSSGQRFNGHRFBC-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3","XSSGQRFNGHRFBC-UHFFFAOYSA-N",0,1,0,5318562,"http://pubchem.ncbi.nlm.nih.gov/compound/5318562","chebi///hmdb","Isoeugenitol///479-06-1///KBio1_001073///Spectrum_000601///SpecPlus_000033///AC1NSX0F///Spectrum2_000569///Spectrum3_000687///Spectrum4_001501///Spectrum5_000261///BSPBio_002413///KBioGR_002161///KBioSS_001081///SPECTRUM200449///DivK1c_006129///SPBio_000358///CHEMBL1371435///KBio2_001081///KBio2_003649///KBio2_006217///KBio3_001633///CCG-38735///ZINC03472623///SDCCGMLS-0066885.P001///NCGC00095479-01///NCGC00095479-02///NCGC00178664-01///5,7-dihydroxy-2,8-dimethylchromen-4-one///5,7-dihydroxy-2,8-dimethyl-chromen-4-one///5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one///BRD-K05737787-001-02-2",null,11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,5.06]
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description","C9H15NO4",{"$nulls":3},"InChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3/t6-,7+,8-/m0/s1","PDEPTYJJYHVXNY-RNJXMRFFSA-N",{"$nulls":6},201.10010796,"BRD-K64344970-001-01-4","InChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3","PDEPTYJJYHVXNY-UHFFFAOYSA-N","InChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3/t6-,7+,8-/m0/s1","PDEPTYJJYHVXNY-RNJXMRFFSA-N",0,1,0,54638248,"http://pubchem.ncbi.nlm.nih.gov/compound/54638248","chebi","BRD-K64344970-001-01-4",null,92441,"CHEBI:100982","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:100982","No description","C9H15NO4",{"$nulls":3},"InChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3/t6-,7+,8-/m0/s1","PDEPTYJJYHVXNY-RNJXMRFFSA-N",{"$nulls":6},201.10010796,"BRD-K64344970-001-01-4","InChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3","PDEPTYJJYHVXNY-UHFFFAOYSA-N","InChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3/t6-,7+,8-/m0/s1","PDEPTYJJYHVXNY-RNJXMRFFSA-N",0,1,0,54638248,"http://pubchem.ncbi.nlm.nih.gov/compound/54638248","chebi","BRD-K64344970-001-01-4",null,11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,5.06]
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5381.11767578125), (99.124198913574219, 3552.169921875), (102.94866180419922, 3462.78173828125), (107.05020141601562, 4236.71826171875), (114.10768890380859, 3130.59228515625), (118.09173583984375, 2642.095458984375), (119.04955291748047, 64235.16796875), (123.04438781738281, 74788.8828125), (123.05852508544922, 3323.0224609375), (124.04814147949219, 5356.67041015625), (124.75890350341797, 2559.981689453125), (136.07597351074219, 1371669.625), (137.07943725585938, 63642.64453125), (138.35807800292969, 3127.263671875), (141.95927429199219, 5867.60986328125), (142.96681213378906, 3748.788330078125), (146.06138610839844, 3070.832275390625), (147.04417419433594, 50056.84765625), (148.04798889160156, 3368.63134765625), (153.95942687988281, 16736.8671875), (155.97505187988281, 44429.734375), (156.98359680175781, 4150.54443359375), (159.06851196289062, 4976.30859375), (165.05499267578125, 399845.8125), (166.05851745605469, 27908.529296875), (176.98188781738281, 3013.493896484375), (177.10205078125, 6861.29052734375), (177.95660400390625, 29455.482421875), (178.08659362792969, 465678.4375), (179.08970642089844, 28592.12890625), (182.08152770996094, 456805.34375), (183.08465576171875, 19697.533203125), (188.09434509277344, 5453.57568359375), (194.04435729980469, 3195.09619140625), (200.97247314453125, 54357.4140625), (206.08106994628906, 11096.5322265625), (223.10810852050781, 80696.59375), (223.1431884765625, 4085.15576171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_CAHKINHBCWCHCF-JTQLQIEISA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.037403079438,"CAHKINHBCWCHCF-JTQLQIEISA-N",13719,"CHEBI:21563","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21563","An N-acetyltyrosine in which the chiral centre has L configuration.","C11H13NO4","HMDB00866","http://www.hmdb.ca/metabolites/HMDB00866",null,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","CAHKINHBCWCHCF-JTQLQIEISA-N",{"$nulls":6},223.084457896,"N-Acetyl-L-tyrosine","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)","CAHKINHBCWCHCF-UHFFFAOYSA-N","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","CAHKINHBCWCHCF-JTQLQIEISA-N",0,1,0,68310,"http://pubchem.ncbi.nlm.nih.gov/compound/68310","chebi///hmdb","N-Acetyl-L-tyrosine///537-55-3///ACETYL-L-TYROSINE///Ac-Tyr-OH///L-N-Acetyltyrosine///Tyrosine, N-acetyl-///Acetyl tyrosine///N-Acetyl-tyrosine///n-acetyl-l-tyrosin///N-Aceyl-L-tyrosine///L-N-acetyl-Tyrosine///UNII-DA8G610ZO5///(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid///CHEMBL65543///CHEBI:21563///CAHKINHBCWCHCF-JTQLQIEISA-N///SBB028547///NCGC00159393-02///NCGC00159393-03///N-alpha-acetyl-tyrosine///DSSTox_CID_26045///DSSTox_RID_81305///DSSTox_GSID_46045///(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoate///(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoic acid///(2S)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid///CAS-537-55-3///2901-77-1///N-acetyl tyrosine///PubChem19062///AC1Q5QPQ///N-Acetyltyrosine (VAN)///alpha-(Acetamido)-beta-(4-Hydroxyphenyl)-propionic Acid///AC1L29HG///AC1Q1K8Z///KSC191M2P///A2513_SIGMA///SCHEMBL321220///T4446_SIGMA///DA8G610ZO5///T4446_SIAL///CTK0J1627///HMDB00866///ZINC156395///EINECS 208-671-3///Tox21_111630///Tyrosine, N-acetyl-, L- (8CI)///ANW-31847///AR-1K5767///BDBM50043802///MFCD00037190///NSC 10853///AKOS010396311///AKOS015841008///Tox21_111630_1///AM82306///LS30303///RL03992///AC-13390///AJ-13792///AK-49872///AM025253///AN-45701///KB-47122///AB1007094///DB-052394///ST2419677///TC-066665///TL8003526///ST50307846///K-9718///J-300276///Q-201443///A53EE723-A216-4295-8ABE-C8C9EE26BBFC///(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionic acid///2-(S)-acetylamino-3-(4-hydroxy-phenyl)-propionic acid///29593-19-9///3NF",null,13719,"CHEBI:21563","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21563","An N-acetyltyrosine in which the chiral centre has L configuration.","C11H13NO4","HMDB00866","http://www.hmdb.ca/metabolites/HMDB00866",null,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","CAHKINHBCWCHCF-JTQLQIEISA-N",{"$nulls":6},223.084457896,"N-Acetyl-L-tyrosine","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)","CAHKINHBCWCHCF-UHFFFAOYSA-N","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","CAHKINHBCWCHCF-JTQLQIEISA-N",0,1,0,68310,"http://pubchem.ncbi.nlm.nih.gov/compound/68310","chebi///hmdb","N-Acetyl-L-tyrosine///537-55-3///ACETYL-L-TYROSINE///Ac-Tyr-OH///L-N-Acetyltyrosine///Tyrosine, N-acetyl-///Acetyl tyrosine///N-Acetyl-tyrosine///n-acetyl-l-tyrosin///N-Aceyl-L-tyrosine///L-N-acetyl-Tyrosine///UNII-DA8G610ZO5///(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid///CHEMBL65543///CHEBI:21563///CAHKINHBCWCHCF-JTQLQIEISA-N///SBB028547///NCGC00159393-02///NCGC00159393-03///N-alpha-acetyl-tyrosine///DSSTox_CID_26045///DSSTox_RID_81305///DSSTox_GSID_46045///(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoate///(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoic acid///(2S)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid///CAS-537-55-3///2901-77-1///N-acetyl tyrosine///PubChem19062///AC1Q5QPQ///N-Acetyltyrosine (VAN)///alpha-(Acetamido)-beta-(4-Hydroxyphenyl)-propionic Acid///AC1L29HG///AC1Q1K8Z///KSC191M2P///A2513_SIGMA///SCHEMBL321220///T4446_SIGMA///DA8G610ZO5///T4446_SIAL///CTK0J1627///HMDB00866///ZINC156395///EINECS 208-671-3///Tox21_111630///Tyrosine, N-acetyl-, L- (8CI)///ANW-31847///AR-1K5767///BDBM50043802///MFCD00037190///NSC 10853///AKOS010396311///AKOS015841008///Tox21_111630_1///AM82306///LS30303///RL03992///AC-13390///AJ-13792///AK-49872///AM025253///AN-45701///KB-47122///AB1007094///DB-052394///ST2419677///TC-066665///TL8003526///ST50307846///K-9718///J-300276///Q-201443///A53EE723-A216-4295-8ABE-C8C9EE26BBFC///(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionic acid///2-(S)-acetylamino-3-(4-hydroxy-phenyl)-propionic acid///29593-19-9///3NF",null,11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,5.06]
[224,2.2067341,4501914,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061267852783203, 17139.482421875), (72.938133239746094, 3561.17138671875), (73.276145935058594, 2415.98828125), (74.060813903808594, 5653.13330078125), (77.695327758789062, 2760.877685546875), (84.938591003417969, 2830.261962890625), (86.965904235839844, 2679.808837890625), (91.054840087890625, 41572.67578125), (94.669235229492188, 3074.780517578125), (95.049690246582031, 5381.11767578125), (99.124198913574219, 3552.169921875), (102.94866180419922, 3462.78173828125), (107.05020141601562, 4236.71826171875), (114.10768890380859, 3130.59228515625), (118.09173583984375, 2642.095458984375), (119.04955291748047, 64235.16796875), (123.04438781738281, 74788.8828125), (123.05852508544922, 3323.0224609375), (124.04814147949219, 5356.67041015625), (124.75890350341797, 2559.981689453125), (136.07597351074219, 1371669.625), (137.07943725585938, 63642.64453125), (138.35807800292969, 3127.263671875), (141.95927429199219, 5867.60986328125), (142.96681213378906, 3748.788330078125), (146.06138610839844, 3070.832275390625), (147.04417419433594, 50056.84765625), (148.04798889160156, 3368.63134765625), (153.95942687988281, 16736.8671875), (155.97505187988281, 44429.734375), (156.98359680175781, 4150.54443359375), (159.06851196289062, 4976.30859375), (165.05499267578125, 399845.8125), (166.05851745605469, 27908.529296875), (176.98188781738281, 3013.493896484375), (177.10205078125, 6861.29052734375), (177.95660400390625, 29455.482421875), (178.08659362792969, 465678.4375), (179.08970642089844, 28592.12890625), (182.08152770996094, 456805.34375), (183.08465576171875, 19697.533203125), (188.09434509277344, 5453.57568359375), (194.04435729980469, 3195.09619140625), (200.97247314453125, 54357.4140625), (206.08106994628906, 11096.5322265625), (223.10810852050781, 80696.59375), (223.1431884765625, 4085.15576171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BYHBHNKBISXCEP-QPJJXVBHSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0166678755143,"BYHBHNKBISXCEP-QPJJXVBHSA-N",13292,"CHEBI:86580","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86580","An acetate ester obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+","BYHBHNKBISXCEP-QPJJXVBHSA-N",{"$nulls":6},206.0579088,"4-Acetoxycinnamic acid","InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)","BYHBHNKBISXCEP-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+","BYHBHNKBISXCEP-QPJJXVBHSA-N",0,1,0,5373941,"http://pubchem.ncbi.nlm.nih.gov/compound/5373941","chebi","4-Acetoxycinnamic acid///p-Acetoxycinnamic acid///15486-19-8///3-(4-ACETOXYPHENYL)ACRYLIC ACID///3-[4-(acetyloxy)phenyl]prop-2-enoic acid///acetylated coumaric acid///SBB064754///trans-4-Acetoxycinnamic acid///BYHBHNKBISXCEP-QPJJXVBHSA-N///4-Acetoxycinnamic acid, predominantly trans///(2E)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid///2-Propenoic acid, 3-[4-(acetyloxy)phenyl]-///Cinnamic acid, p-hydroxy-, acetate///PubChem8234///bmse010066///AC1NT13B///(E)-4-acetoxycinnamic acid///4-acetoxy-trans-cinnamic acid///SCHEMBL716835///SCHEMBL720473///AC1Q615Z///Jsp003025///CHEBI:86580///27542-85-4///NSC40967///ZINC1672402///AR-1F1070///NSC-40967///3-[4-(acetyloxy)phenyl]acrylic acid///AKOS005068227///AKOS025311074///3-(4-acetoxyphenyl)-2-propenoic acid///AC-16258///AK308716///M794///OR004358///OR081363///(E)-3-(4-acetoxyphenyl)prop-2-enoic acid///TR-035800///FT-0614829///(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid///(2E)-3-(4-acetyloxyphenyl)prop-2-enoic acid///K-4891///AQ-917/42754023///(2E)-3-[4-(Acetyloxy)phenyl]-2-propenoic acid #///W-108027",null,13292,"CHEBI:86580","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86580","An acetate ester obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+","BYHBHNKBISXCEP-QPJJXVBHSA-N",{"$nulls":6},206.0579088,"4-Acetoxycinnamic acid","InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)","BYHBHNKBISXCEP-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+","BYHBHNKBISXCEP-QPJJXVBHSA-N",0,1,0,5373941,"http://pubchem.ncbi.nlm.nih.gov/compound/5373941","chebi","4-Acetoxycinnamic acid///p-Acetoxycinnamic acid///15486-19-8///3-(4-ACETOXYPHENYL)ACRYLIC ACID///3-[4-(acetyloxy)phenyl]prop-2-enoic acid///acetylated coumaric acid///SBB064754///trans-4-Acetoxycinnamic acid///BYHBHNKBISXCEP-QPJJXVBHSA-N///4-Acetoxycinnamic acid, predominantly trans///(2E)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid///2-Propenoic acid, 3-[4-(acetyloxy)phenyl]-///Cinnamic acid, p-hydroxy-, acetate///PubChem8234///bmse010066///AC1NT13B///(E)-4-acetoxycinnamic acid///4-acetoxy-trans-cinnamic acid///SCHEMBL716835///SCHEMBL720473///AC1Q615Z///Jsp003025///CHEBI:86580///27542-85-4///NSC40967///ZINC1672402///AR-1F1070///NSC-40967///3-[4-(acetyloxy)phenyl]acrylic acid///AKOS005068227///AKOS025311074///3-(4-acetoxyphenyl)-2-propenoic acid///AC-16258///AK308716///M794///OR004358///OR081363///(E)-3-(4-acetoxyphenyl)prop-2-enoic acid///TR-035800///FT-0614829///(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid///(2E)-3-(4-acetyloxyphenyl)prop-2-enoic acid///K-4891///AQ-917/42754023///(2E)-3-[4-(Acetyloxy)phenyl]-2-propenoic acid #///W-108027",null,11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,5.06]
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[224,2.4971882,5010834.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003196716308594, 6434.744140625), (59.061416625976562, 9771.427734375), (60.045310974121094, 5567.1328125), (60.457298278808594, 2330.7568359375), (62.733047485351562, 2409.00390625), (71.050071716308594, 555320.3125), (72.053321838378906, 13088.40234375), (72.937911987304688, 10555.1142578125), (87.749977111816406, 2464.093505859375), (99.044525146484375, 3778.874755859375), (102.93145751953125, 2191.85791015625), (105.03385925292969, 2924.359130859375), (113.96392822265625, 13082.482421875), (121.06510162353516, 10368.740234375), (122.06869506835938, 5378.81689453125), (123.04462432861328, 50308.38671875), (126.05552673339844, 38712.32421875), (131.97476196289062, 3303.570556640625), (136.07600402832031, 78100.296875), (137.07902526855469, 2753.50927734375), (137.96449279785156, 5088.2861328125), (141.95843505859375, 20550.3359375), (147.04447937011719, 3831.39453125), (149.02398681640625, 4207.44580078125), (151.62065124511719, 2832.5205078125), (153.95950317382812, 18601.759765625), (154.05021667480469, 294176.90625), (155.053466796875, 9689.6103515625), (155.97496032714844, 37799.01171875), (156.98286437988281, 5072.8125), (159.94631958007812, 4009.56689453125), (159.9696044921875, 22429.65625), (160.01646423339844, 2490.6748046875), (164.056640625, 2778.581298828125), (164.0716552734375, 10764.3486328125), (165.05497741699219, 46824.3125), (174.99249267578125, 5253.169921875), (176.98023986816406, 3463.2255859375), (177.95689392089844, 35056.83984375), (178.08659362792969, 68657.609375), (179.09042358398438, 3080.37841796875), (180.21351623535156, 3225.238525390625), (182.08172607421875, 27850.30859375), (182.96273803710938, 3720.7734375), (191.05784606933594, 4534.7685546875), (192.06642150878906, 18200.568359375), (195.07691955566406, 3151.144287109375), (196.06050109863281, 3155.218994140625), (196.09788513183594, 6357.61474609375), (200.97254943847656, 60874.8125), (206.08268737792969, 2766.726806640625), (223.07272338867188, 2841.875732421875), (223.11528015136719, 12977.4033203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YMLXTGCTHGQQKS-TXXZRHAASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.73306990303E-3,"YMLXTGCTHGQQKS-TXXZRHAASA-N",148565,"CHEBI:84358///CHEBI:85360","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84358///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85360","An L-alanine derivative in which one of the methyl hydrogens of L-alanine is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group.///An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihydroanticapsin; major species at pH 7.3.","C9H15NO4",{"$nulls":3},"InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1","YMLXTGCTHGQQKS-TXXZRHAASA-N",{"$nulls":5},"CPD-17531",201.10010796,"L-dihydroanticapsin","InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)","YMLXTGCTHGQQKS-UHFFFAOYSA-N","InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1","YMLXTGCTHGQQKS-TXXZRHAASA-N",0,1,0,86583395,"http://pubchem.ncbi.nlm.nih.gov/compound/86583395","chebi///metacyc","L-dihydroanticapsin///CHEBI:84358///(1R,2S,5R,6S)-dihydroanticapsin zwitterion///3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine///(2S)-2-amino-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate///(2S)-2-azaniumyl-3-[(1R,2S,5R,6S )-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate",null,148565,"CHEBI:84358///CHEBI:85360","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84358///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85360","An L-alanine derivative in which one of the methyl hydrogens of L-alanine is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group.///An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihydroanticapsin; major species at pH 7.3.","C9H15NO4",{"$nulls":3},"InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1","YMLXTGCTHGQQKS-TXXZRHAASA-N",{"$nulls":5},"CPD-17531",201.10010796,"L-dihydroanticapsin","InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)","YMLXTGCTHGQQKS-UHFFFAOYSA-N","InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1","YMLXTGCTHGQQKS-TXXZRHAASA-N",0,1,0,86583395,"http://pubchem.ncbi.nlm.nih.gov/compound/86583395","chebi///metacyc","L-dihydroanticapsin///CHEBI:84358///(1R,2S,5R,6S)-dihydroanticapsin zwitterion///3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine///(2S)-2-amino-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate///(2S)-2-azaniumyl-3-[(1R,2S,5R,6S )-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate",null,11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,5.06]
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0.00054857990946]",0.00387666468392,"HMAUJNAGOIPKDG-UHFFFAOYSA-N",42670,"CHEBI:92806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92806","A dipeptide formed from L-isoleucine and L-phenylalanine residues.","C11H10O4","HMDB29466","http://www.hmdb.ca/metabolites/HMDB29466",null,"InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3","HMAUJNAGOIPKDG-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"EUGENITOL","InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3","HMAUJNAGOIPKDG-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3","HMAUJNAGOIPKDG-UHFFFAOYSA-N",0,1,0,5036604,"http://pubchem.ncbi.nlm.nih.gov/compound/5036604","chebi///hmdb","EUGENITOL///5,7-dihydroxy-2,6-dimethylchromen-4-one///491-48-5///KBio2_001059///Spectrum_000579///SpecPlus_000031///Spectrum2_000749///Spectrum3_000183///Spectrum4_001500///Spectrum5_000239///AC1NN48K///BSPBio_001705///KBioGR_002139///KBioSS_001059///DivK1c_006127///SPBio_000738///CHEMBL3039487///KBio1_001071///KBio2_003627///KBio2_006195///KBio3_001205///CCG-38991///ZINC03978454///SDCCGMLS-0066844.P001///NCGC00179070-01///HE345245///5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one///5,7-Dihydroxy-2,6-dimethyl-4H-1-benzopyran-4-one///BRD-K46068882-001-02-7",null,42670,"CHEBI:92806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92806","A dipeptide formed from L-isoleucine and L-phenylalanine residues.","C11H10O4","HMDB29466","http://www.hmdb.ca/metabolites/HMDB29466",null,"InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3","HMAUJNAGOIPKDG-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"EUGENITOL","InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3","HMAUJNAGOIPKDG-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3","HMAUJNAGOIPKDG-UHFFFAOYSA-N",0,1,0,5036604,"http://pubchem.ncbi.nlm.nih.gov/compound/5036604","chebi///hmdb","EUGENITOL///5,7-dihydroxy-2,6-dimethylchromen-4-one///491-48-5///KBio2_001059///Spectrum_000579///SpecPlus_000031///Spectrum2_000749///Spectrum3_000183///Spectrum4_001500///Spectrum5_000239///AC1NN48K///BSPBio_001705///KBioGR_002139///KBioSS_001059///DivK1c_006127///SPBio_000738///CHEMBL3039487///KBio1_001071///KBio2_003627///KBio2_006195///KBio3_001205///CCG-38991///ZINC03978454///SDCCGMLS-0066844.P001///NCGC00179070-01///HE345245///5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one///5,7-Dihydroxy-2,6-dimethyl-4H-1-benzopyran-4-one///BRD-K46068882-001-02-7",null,11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,5.06]
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description","C11H13NO4",{"$nulls":3},"InChI=1S/C11H13NO4/c1-6(14)16-9-3-2-8-10(11(9)15)7(5-13)4-12-8/h4-5,9,11-12,15H,2-3H2,1H3/t9-,11+/m0/s1","VCLOZMYOWPWXOV-GXSJLCMTSA-N",{"$nulls":6},223.084457896,"Untitled","InChI=1S/C11H13NO4/c1-6(14)16-9-3-2-8-10(11(9)15)7(5-13)4-12-8/h4-5,9,11-12,15H,2-3H2,1H3","VCLOZMYOWPWXOV-UHFFFAOYSA-N","InChI=1S/C11H13NO4/c1-6(14)16-9-3-2-8-10(11(9)15)7(5-13)4-12-8/h4-5,9,11-12,15H,2-3H2,1H3/t9-,11+/m0/s1","VCLOZMYOWPWXOV-GXSJLCMTSA-N",0,0,0,{"$nulls":5},11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,5.06]
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It has been isolated from Pisonia aculeata.","C11H10O4","HMDB36627","http://www.hmdb.ca/metabolites/HMDB36627",null,"InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",null,"C20210","http://www.genome.jp/dbget-bin/www_bget?C20210",{"$nulls":3},206.0579088,"Eugenin","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",0,1,0,10189,"http://pubchem.ncbi.nlm.nih.gov/compound/10189","chebi///wikidata///hmdb","Eugenin///480-34-2///5-HYDROXY-7-METHOXY-2-METHYLCHROMONE///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one///CHEMBL446974///CHEBI:67374///5-hydroxy-7-methoxy-2-methylchromen-4-one///5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-///AC1L1UOB///AC1Q6AGB///SCHEMBL1860860///CTK1D5928///SUTUBQHKZRNZRA-UHFFFAOYSA-N///ZINC336322///CS-D0395///5-Hydroxy-7-methoxy-2-methylchrone///AR-1G8518///BDBM50338662///ZINC00336322///2-Methyl-5-hydroxy-7-methoxychromone///AKOS022506034///TRA0024918///AK205088///CJ-02934///HE207859///Chromone, 5-hydroxy-7-methoxy-2-methyl-///KB-269938///5-hydroxy-7-methoxy-2-methyl-chromen-4-one///C20210///AN-970/40920732///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one #",null,116639,"CHEBI:67374","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67374","A member of the class of  chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata.","C11H10O4","HMDB36627","http://www.hmdb.ca/metabolites/HMDB36627",null,"InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",null,"C20210","http://www.genome.jp/dbget-bin/www_bget?C20210",{"$nulls":3},206.0579088,"Eugenin","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",0,1,0,10189,"http://pubchem.ncbi.nlm.nih.gov/compound/10189","chebi///wikidata///hmdb","Eugenin///480-34-2///5-HYDROXY-7-METHOXY-2-METHYLCHROMONE///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one///CHEMBL446974///CHEBI:67374///5-hydroxy-7-methoxy-2-methylchromen-4-one///5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-///AC1L1UOB///AC1Q6AGB///SCHEMBL1860860///CTK1D5928///SUTUBQHKZRNZRA-UHFFFAOYSA-N///ZINC336322///CS-D0395///5-Hydroxy-7-methoxy-2-methylchrone///AR-1G8518///BDBM50338662///ZINC00336322///2-Methyl-5-hydroxy-7-methoxychromone///AKOS022506034///TRA0024918///AK205088///CJ-02934///HE207859///Chromone, 5-hydroxy-7-methoxy-2-methyl-///KB-269938///5-hydroxy-7-methoxy-2-methyl-chromen-4-one///C20210///AN-970/40920732///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one #",null,11858,"D","GenotypeAN2",-20848.71517,7165.49118686,-2.90960028089,0.0334152387229,"224.0918@5.06",0.235699876493,5.06]
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6271.828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCIIOYPBHIZBOD-JMVBYTIWSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000675286122949,"LCIIOYPBHIZBOD-JMVBYTIWSA-N",66352,"CHEBI:71609","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71609","A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which the two hydrogen at position 3 and those at position 6 are replaced by benzylidene and isobutylidene groups (the 3Z,6Z-geoisomer).","C15H16N2O2","HMDB04985","http://www.hmdb.ca/metabolites/HMDB04985",68549,"InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/b12-8-,13-9-","LCIIOYPBHIZBOD-JMVBYTIWSA-N",null,"C20520","http://www.genome.jp/dbget-bin/www_bget?C20520",null,null,"CPD-15208",256.121177752,"Albonoursin","InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)","LCIIOYPBHIZBOD-UHFFFAOYSA-N","InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/b12-8-,13-9-","LCIIOYPBHIZBOD-JMVBYTIWSA-N",0,1,0,6109346,"http://pubchem.ncbi.nlm.nih.gov/compound/6109346","chebi///metacyc///img","Albonoursin///Albonoursine///Albonursin///cyclo(DeltaLeu-DeltaPhe)///cyclo(DeltaPhe-DeltaLeu)///3-Benzylidene-6-isobutylidene-2,5-dioxopiperazine///CHEBI:71609///(3Z,6Z)-3-benzylidene-6-(2-methylpropylidene)piperazine-2,5-dione///cyclo(dehydroleucyl-dehydrophenylalanyl)///cyclo(dehydrophenylalanyl-dehydroleucyl)///B-73///P-42-2///1222-90-8///2,5-Piperazinedione, 3-benzylidene-6-isobutylidene-///2,5-Piperazinedione, 3-(2-methylpropylidene)-6-(phenylmethylene)-, (Z,Z)-///AC1O124K///CHEMBL455787///SCHEMBL13360291///ZINC12401188///HE302293///LS-111851///C20520",null,66352,"CHEBI:71609","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71609","A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which the two hydrogen at position 3 and those at position 6 are replaced by benzylidene and isobutylidene groups (the 3Z,6Z-geoisomer).","C15H16N2O2","HMDB04985","http://www.hmdb.ca/metabolites/HMDB04985",68549,"InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/b12-8-,13-9-","LCIIOYPBHIZBOD-JMVBYTIWSA-N",null,"C20520","http://www.genome.jp/dbget-bin/www_bget?C20520",null,null,"CPD-15208",256.121177752,"Albonoursin","InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)","LCIIOYPBHIZBOD-UHFFFAOYSA-N","InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/b12-8-,13-9-","LCIIOYPBHIZBOD-JMVBYTIWSA-N",0,1,0,6109346,"http://pubchem.ncbi.nlm.nih.gov/compound/6109346","chebi///metacyc///img","Albonoursin///Albonoursine///Albonursin///cyclo(DeltaLeu-DeltaPhe)///cyclo(DeltaPhe-DeltaLeu)///3-Benzylidene-6-isobutylidene-2,5-dioxopiperazine///CHEBI:71609///(3Z,6Z)-3-benzylidene-6-(2-methylpropylidene)piperazine-2,5-dione///cyclo(dehydroleucyl-dehydrophenylalanyl)///cyclo(dehydrophenylalanyl-dehydroleucyl)///B-73///P-42-2///1222-90-8///2,5-Piperazinedione, 3-benzylidene-6-isobutylidene-///2,5-Piperazinedione, 3-(2-methylpropylidene)-6-(phenylmethylene)-, (Z,Z)-///AC1O124K///CHEMBL455787///SCHEMBL13360291///ZINC12401188///HE302293///LS-111851///C20520",null,5935,"D","GenotypeAN2",402523.057258,150810.920435,2.66905775854,0.0443986561083,"274.1676@7.12",0.27040956669,7.12]
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0.00054857990946]",1.91886589421E-3,"ZNRGQMMCGHDTEI-RYUDHWBXSA-N",155482,"CHEBI:65763","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65763","A ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2.","C17H20N2O2",{"$nulls":3},"InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12-/m0/s1","ZNRGQMMCGHDTEI-RYUDHWBXSA-N",{"$nulls":6},284.15247788,"(1s,5s)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1h-indole-3-carboxylate","InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3","ZNRGQMMCGHDTEI-UHFFFAOYSA-N","InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12-/m0/s1","ZNRGQMMCGHDTEI-RYUDHWBXSA-N",0,1,0,72165,"http://pubchem.ncbi.nlm.nih.gov/compound/72165","wikidata","(1s,5s)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1h-indole-3-carboxylate///Navoban///Tropisetronum [INN-Latin]///ICS-205930///ICS-205-930///AC1L2HJP///Tropisetron [BAN:INN]///89565-68-4///CTK5G3258///1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-///KST-1A9107///AC1Q6209///AR-1A1680///indole-3-carboxylic acid tropine ester///ZINC100003677///NCGC00161414-02///LS-82731///[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate",null,155482,"CHEBI:65763","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65763","A ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2.","C17H20N2O2",{"$nulls":3},"InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12-/m0/s1","ZNRGQMMCGHDTEI-RYUDHWBXSA-N",{"$nulls":6},284.15247788,"(1s,5s)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1h-indole-3-carboxylate","InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3","ZNRGQMMCGHDTEI-UHFFFAOYSA-N","InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12-/m0/s1","ZNRGQMMCGHDTEI-RYUDHWBXSA-N",0,1,0,72165,"http://pubchem.ncbi.nlm.nih.gov/compound/72165","wikidata","(1s,5s)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1h-indole-3-carboxylate///Navoban///Tropisetronum [INN-Latin]///ICS-205930///ICS-205-930///AC1L2HJP///Tropisetron [BAN:INN]///89565-68-4///CTK5G3258///1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-///KST-1A9107///AC1Q6209///AR-1A1680///indole-3-carboxylic acid tropine ester///ZINC100003677///NCGC00161414-02///LS-82731///[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate",null,8125,"D","GenotypeAN2",530943.934213,170711.066025,3.11019049073,0.0265450746326,"302.1743@7.40",0.211317758831,7.4]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(62.910915374755859, 1863.0357666015625), (67.055061340332031, 3881.516357421875), (76.0426025390625, 2576.00732421875), (79.054954528808594, 2913.86279296875), (79.835212707519531, 2320.112060546875), (81.070587158203125, 5399.62353515625), (82.421173095703125, 2341.342529296875), (89.038864135742188, 8313.5390625), (91.054878234863281, 5942.2060546875), (95.049674987792969, 32181.369140625), (99.0447998046875, 2298.598388671875), (103.05451202392578, 5606.314453125), (108.04518127441406, 3240.334228515625), (110.06046295166016, 10691.18359375), (111.04442596435547, 4710.3623046875), (115.05454254150391, 14660.0302734375), (117.03386688232422, 38081.50390625), (117.07012176513672, 27760.572265625), (118.06529235839844, 9134.7578125), (119.04962921142578, 3422.37158203125), (122.06040954589844, 23053.58984375), (123.04425811767578, 35993.703125), (126.05510711669922, 16774.1953125), (128.04965209960938, 2700.119873046875), (128.06207275390625, 3571.52099609375), (129.07014465332031, 21117.849609375), (130.06520080566406, 26944.609375), (133.05389404296875, 2487.93994140625), (137.07095336914062, 3000.985107421875), (138.0546875, 5396.52587890625), (140.07017517089844, 16874.208984375), (142.06539916992188, 3625.7314453125), (143.07331848144531, 22894.10546875), (144.08091735839844, 400386.4375), (145.02851867675781, 81948.2890625), (145.06494140625, 4481.74755859375), (145.08451843261719, 19454.5390625), (146.060791015625, 3756.611328125), (147.044677734375, 2642.99072265625), (149.05987548828125, 18331.65625), (152.07046508789062, 3906.633056640625), (153.06626892089844, 5561.9208984375), (154.06524658203125, 40686.375), (156.06710815429688, 4178.0107421875), (156.08084106445312, 50224.06640625), (157.08406066894531, 3387.628173828125), (162.05506896972656, 28479.611328125), (165.06626892089844, 31985.939453125), (166.05015563964844, 22827.080078125), (166.063720703125, 3737.609375), (168.06822204589844, 8163.8203125), (168.08087158203125, 4214.95166015625), (169.07612609863281, 381780.09375), (170.06024169921875, 14590.93359375), (170.079833984375, 20649.0), (171.09176635742188, 79887.7578125), (172.09487915039062, 4334.51953125), (173.83645629882812, 2384.635009765625), (176.07110595703125, 32976.94921875), (177.05450439453125, 78952.6640625), (177.06779479980469, 4947.8017578125), (181.07633972167969, 3757.34326171875), (182.06027221679688, 10014.2724609375), (183.09141540527344, 25698.150390625), (184.07562255859375, 14246.05078125), (185.07070922851562, 12977.150390625), (193.06146240234375, 7617.1318359375), (193.0765380859375, 10008.1083984375), (195.09124755859375, 3658.521484375), (197.07073974609375, 3087.152099609375), (207.09254455566406, 3137.364501953125), (208.08773803710938, 10132.8603515625), (211.08651733398438, 34353.06640625), (212.08952331542969, 3647.546142578125), (230.17042541503906, 2523.811767578125), (236.08181762695312, 5379.4326171875), (236.75312805175781, 2432.08447265625), (238.09780883789062, 14409.39453125), (248.09358215332031, 3702.230224609375), (258.14572143554688, 3047.5615234375), (264.08963012695312, 2700.248291015625), (279.11416625976562, 4846.4580078125), (291.11407470703125, 16497.478515625), (292.11465454101562, 3330.5185546875), (292.14535522460938, 2988.481689453125), (293.12850952148438, 104245.2890625), (294.13229370117188, 13121.6630859375), (307.10769653320312, 3746.71240234375), (308.13894653320312, 64654.74609375), (319.10848999023438, 10618.0126953125), (335.18331909179688, 2966.413818359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XYVRXLDSCKEYES-JSGCOSHPSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0143342681168,"XYVRXLDSCKEYES-JSGCOSHPSA-N",145186,"CHEBI:74709","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74709","A dipeptide formed from L-methionine and L-tryptophan residues.","C16H21N3O3S","HMDB04985","http://www.hmdb.ca/metabolites/HMDB04985",null,"InChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)/t12-,14-/m0/s1","XYVRXLDSCKEYES-JSGCOSHPSA-N",{"$nulls":6},335.130362532,"Methionyltryptophan","InChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)","XYVRXLDSCKEYES-UHFFFAOYSA-N","InChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)/t12-,14-/m0/s1","XYVRXLDSCKEYES-JSGCOSHPSA-N",0,1,0,3080870,"http://pubchem.ncbi.nlm.nih.gov/compound/3080870","chebi","Methionyltryptophan///H-MET-TRP-OH///Methionyl-tryptophan///CHEBI:74709///L-Methionyl-L-tryptophan///60535-02-6///CHEMBL3321992///Met-trp///L-Met-L-Trp///AC1MIVVO///N-L-methionyl-L-tryptophan///L-Tryptophan, N-L-methionyl-///SCHEMBL7048700///CTK7B5603///MW///ZINC2384976///BDBM50049749///AM026807///(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid///(2S)-2-[(2S)-2-AMINO-4-(METHYLSULFANYL)BUTANAMIDO]-3-(1H-INDOL-3-YL)PROPANOIC ACID",null,145186,"CHEBI:74709","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74709","A dipeptide formed from L-methionine and L-tryptophan residues.","C16H21N3O3S","HMDB04985","http://www.hmdb.ca/metabolites/HMDB04985",null,"InChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)/t12-,14-/m0/s1","XYVRXLDSCKEYES-JSGCOSHPSA-N",{"$nulls":6},335.130362532,"Methionyltryptophan","InChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)","XYVRXLDSCKEYES-UHFFFAOYSA-N","InChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)/t12-,14-/m0/s1","XYVRXLDSCKEYES-JSGCOSHPSA-N",0,1,0,3080870,"http://pubchem.ncbi.nlm.nih.gov/compound/3080870","chebi","Methionyltryptophan///H-MET-TRP-OH///Methionyl-tryptophan///CHEBI:74709///L-Methionyl-L-tryptophan///60535-02-6///CHEMBL3321992///Met-trp///L-Met-L-Trp///AC1MIVVO///N-L-methionyl-L-tryptophan///L-Tryptophan, N-L-methionyl-///SCHEMBL7048700///CTK7B5603///MW///ZINC2384976///BDBM50049749///AM026807///(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid///(2S)-2-[(2S)-2-AMINO-4-(METHYLSULFANYL)BUTANAMIDO]-3-(1H-INDOL-3-YL)PROPANOIC ACID",null,3583,"D","GenotypeAN2",3429551.38658,1023888.71133,3.3495353046,0.0203391630214,"336.1211@3.82",0.186016943798,3.82]
[336,3.8121563,5819142.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.467720031738281, 2406.029052734375), (53.252689361572266, 2575.483154296875), (72.434196472167969, 3411.2705078125), (75.308830261230469, 2794.41650390625), (95.050506591796875, 3398.741455078125), (96.799468994140625, 3000.32666015625), (103.05509948730469, 3010.556640625), (147.04501342773438, 3272.544921875), (147.43600463867188, 3040.7919921875), (161.06007385253906, 3162.00048828125), (161.13177490234375, 3187.32861328125), (163.05426025390625, 4076.746826171875), (163.93138122558594, 3090.264892578125), (180.13897705078125, 19866.220703125), (197.166748046875, 3360.551025390625), (237.19627380371094, 11654.064453125), (299.20123291015625, 3837.73486328125), (335.24078369140625, 6541.90771484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SMDHCQAYESWHAE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.09316565427e-05,"d":"5.09E-05"},"SMDHCQAYESWHAE-UHFFFAOYSA-N",114408,"CHEBI:65763","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65763","A ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2.","C13H16F3N3O4",{"$nulls":3},"InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3","SMDHCQAYESWHAE-UHFFFAOYSA-N",{"$nulls":6},335.109290652,"benfluralin","InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3","SMDHCQAYESWHAE-UHFFFAOYSA-N","InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3","SMDHCQAYESWHAE-UHFFFAOYSA-N",0,1,0,2319,"http://pubchem.ncbi.nlm.nih.gov/compound/2319","wikidata","benfluralin///Balan///BENEFIN///Bethrodine///Benfluraline///Banafine///Benephin///Carpidor///Flubalex///Balfin///Benalan///Benefex///Binnell///Bonalan///Emblem///Quilan///1861-40-1///Blulan///N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline///N-Butyl-2,6-dinitro-N-ethyl-4-trifluoromethylaniline///EL-110///Caswell No. 130///Benefin [WITHDRAWN]///Benfluralin [BSI:ISO]///Benzenamine, N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)-///Benfluraline [ISO-French]///N-Butyl-N-ethyl-2,6-dinitro-4-trifluoromethylaniline///UNII-28224BUY6R///HSDB 407///N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine///SMDHCQAYESWHAE-UHFFFAOYSA-N///L 54521///EINECS 217-465-2///EPA Pesticide Chemical Code 084301///BRN 2821329///DSSTox_CID_3899///N-Butyl-N-ethyl-alpha,alpha,alpha-trifluoro-2,6-dinitro-p-toluidine///DSSTox_RID_77223///DSSTox_GSID_23899///n-butyl-n-ethyl-2,6-dinitro-4-(trifluormethyl)anilin///N-Butyl N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzeneamine///alpha,alpha,alpha-Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine///p-Toluidine, N-butyl-N-ethyl-alpha,alpha,alpha-trifluoro-2,6-dinitro-///p-Toluidine, N-butyl-N-ethyl-.alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-///CAS-1861-40-1///Benafine///Benefine///Bhulan///Pel-Tech///Spectrum_001829",null,114408,"CHEBI:65763","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65763","A ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2.","C13H16F3N3O4",{"$nulls":3},"InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3","SMDHCQAYESWHAE-UHFFFAOYSA-N",{"$nulls":6},335.109290652,"benfluralin","InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3","SMDHCQAYESWHAE-UHFFFAOYSA-N","InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3","SMDHCQAYESWHAE-UHFFFAOYSA-N",0,1,0,2319,"http://pubchem.ncbi.nlm.nih.gov/compound/2319","wikidata","benfluralin///Balan///BENEFIN///Bethrodine///Benfluraline///Banafine///Benephin///Carpidor///Flubalex///Balfin///Benalan///Benefex///Binnell///Bonalan///Emblem///Quilan///1861-40-1///Blulan///N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline///N-Butyl-2,6-dinitro-N-ethyl-4-trifluoromethylaniline///EL-110///Caswell No. 130///Benefin [WITHDRAWN]///Benfluralin [BSI:ISO]///Benzenamine, N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)-///Benfluraline [ISO-French]///N-Butyl-N-ethyl-2,6-dinitro-4-trifluoromethylaniline///UNII-28224BUY6R///HSDB 407///N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine///SMDHCQAYESWHAE-UHFFFAOYSA-N///L 54521///EINECS 217-465-2///EPA Pesticide Chemical Code 084301///BRN 2821329///DSSTox_CID_3899///N-Butyl-N-ethyl-alpha,alpha,alpha-trifluoro-2,6-dinitro-p-toluidine///DSSTox_RID_77223///DSSTox_GSID_23899///n-butyl-n-ethyl-2,6-dinitro-4-(trifluormethyl)anilin///N-Butyl N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzeneamine///alpha,alpha,alpha-Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine///p-Toluidine, N-butyl-N-ethyl-alpha,alpha,alpha-trifluoro-2,6-dinitro-///p-Toluidine, N-butyl-N-ethyl-.alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-///CAS-1861-40-1///Benafine///Benefine///Bhulan///Pel-Tech///Spectrum_001829",null,3583,"D","GenotypeAN2",3429551.38658,1023888.71133,3.3495353046,0.0203391630214,"336.1211@3.82",0.186016943798,3.82]
[336,3.8121563,5819142.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.467720031738281, 2406.029052734375), (53.252689361572266, 2575.483154296875), (72.434196472167969, 3411.2705078125), (75.308830261230469, 2794.41650390625), (95.050506591796875, 3398.741455078125), (96.799468994140625, 3000.32666015625), (103.05509948730469, 3010.556640625), (147.04501342773438, 3272.544921875), (147.43600463867188, 3040.7919921875), (161.06007385253906, 3162.00048828125), (161.13177490234375, 3187.32861328125), (163.05426025390625, 4076.746826171875), (163.93138122558594, 3090.264892578125), (180.13897705078125, 19866.220703125), (197.166748046875, 3360.551025390625), (237.19627380371094, 11654.064453125), (299.20123291015625, 3837.73486328125), (335.24078369140625, 6541.90771484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DIMYFVJBNJDTGT-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.29169031903e-05,"d":"3.29E-05"},"DIMYFVJBNJDTGT-UHFFFAOYSA-N",22299,"CHEBI:104886","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:104886","No description","C17H19N3OS",{"$nulls":3},"InChI=1S/C17H19N3OS/c1-2-3-8-19-16(21)15-9-12-11-6-4-5-7-13(11)18-14(12)10-20(15)17(19)22/h4-7,15,18H,2-3,8-10H2,1H3","DIMYFVJBNJDTGT-UHFFFAOYSA-N",{"$nulls":6},313.124883228,"MLS000672321","InChI=1S/C17H19N3OS/c1-2-3-8-19-16(21)15-9-12-11-6-4-5-7-13(11)18-14(12)10-20(15)17(19)22/h4-7,15,18H,2-3,8-10H2,1H3","DIMYFVJBNJDTGT-UHFFFAOYSA-N","InChI=1S/C17H19N3OS/c1-2-3-8-19-16(21)15-9-12-11-6-4-5-7-13(11)18-14(12)10-20(15)17(19)22/h4-7,15,18H,2-3,8-10H2,1H3","DIMYFVJBNJDTGT-UHFFFAOYSA-N",0,1,0,2966902,"http://pubchem.ncbi.nlm.nih.gov/compound/2966902","chebi","MLS000672321///SMR000295554///2-butyl-3-thioxo-2,3,5,6,11,11a-hexahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-1-one///AC1MGUM3///CHEMBL1447463///STOCK1N-36522///BDBM51144///cid_2966902///HMS1594N07///HMS2706B08///AKOS003403623///MCULE-5908716985///2-butyl-1-thioxo-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carbolin-3-one///(11aR)-2-butyl-3-thioxo-2,3,5,6,11,11a-hexahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-1-one///(11aS)-2-butyl-3-thioxo-2,3,5,6,11,11a-hexahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-1-one",null,22299,"CHEBI:104886","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:104886","No description","C17H19N3OS",{"$nulls":3},"InChI=1S/C17H19N3OS/c1-2-3-8-19-16(21)15-9-12-11-6-4-5-7-13(11)18-14(12)10-20(15)17(19)22/h4-7,15,18H,2-3,8-10H2,1H3","DIMYFVJBNJDTGT-UHFFFAOYSA-N",{"$nulls":6},313.124883228,"MLS000672321","InChI=1S/C17H19N3OS/c1-2-3-8-19-16(21)15-9-12-11-6-4-5-7-13(11)18-14(12)10-20(15)17(19)22/h4-7,15,18H,2-3,8-10H2,1H3","DIMYFVJBNJDTGT-UHFFFAOYSA-N","InChI=1S/C17H19N3OS/c1-2-3-8-19-16(21)15-9-12-11-6-4-5-7-13(11)18-14(12)10-20(15)17(19)22/h4-7,15,18H,2-3,8-10H2,1H3","DIMYFVJBNJDTGT-UHFFFAOYSA-N",0,1,0,2966902,"http://pubchem.ncbi.nlm.nih.gov/compound/2966902","chebi","MLS000672321///SMR000295554///2-butyl-3-thioxo-2,3,5,6,11,11a-hexahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-1-one///AC1MGUM3///CHEMBL1447463///STOCK1N-36522///BDBM51144///cid_2966902///HMS1594N07///HMS2706B08///AKOS003403623///MCULE-5908716985///2-butyl-1-thioxo-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carbolin-3-one///(11aR)-2-butyl-3-thioxo-2,3,5,6,11,11a-hexahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-1-one///(11aS)-2-butyl-3-thioxo-2,3,5,6,11,11a-hexahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-1-one",null,3583,"D","GenotypeAN2",3429551.38658,1023888.71133,3.3495353046,0.0203391630214,"336.1211@3.82",0.186016943798,3.82]
[336,3.8272389,4720546.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.633968353271484, 2747.47900390625), (55.662704467773438, 2872.393798828125), (70.383651733398438, 2673.6494140625), (71.921432495117188, 3005.551025390625), (91.617630004882812, 3187.177001953125), (92.928367614746094, 3073.333984375), (102.85990142822266, 2721.25634765625), (107.08606719970703, 3347.982666015625), (110.11577606201172, 3169.173095703125), (110.53434753417969, 2664.001953125), (146.06036376953125, 23638.146484375), (163.05412292480469, 7345.26904296875), (174.05487060546875, 14855.958984375), (181.04977416992188, 5356.216796875), (187.049560546875, 3119.286376953125), (191.10357666015625, 3527.598388671875), (192.06581115722656, 4620.435546875), (193.34231567382812, 3171.365478515625), (218.46736145019531, 3241.20458984375), (313.13156127929688, 3644.26318359375), (330.07373046875, 3625.95947265625), (331.08084106445312, 4830.04443359375), (335.09063720703125, 3619.02734375), (335.18417358398438, 12527.9755859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YCYXQISGHUDFRO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.05741405052E-6,"d":"3.06E-06"},"YCYXQISGHUDFRO-UHFFFAOYSA-N",146252,"CHEBI:31145","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31145","A ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2.","C20H14O4",{"$nulls":3},"InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3","YCYXQISGHUDFRO-UHFFFAOYSA-N",null,"C12398","http://www.genome.jp/dbget-bin/www_bget?C12398",{"$nulls":3},318.089208928,"8-O-Methyltetrangulol","InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3","YCYXQISGHUDFRO-UHFFFAOYSA-N","InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3","YCYXQISGHUDFRO-UHFFFAOYSA-N",0,1,0,443807,"http://pubchem.ncbi.nlm.nih.gov/compound/443807","chebi","8-O-Methyltetrangulol///CHEBI:31145///1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione///X-14881E///1-hydroxy-8-methoxy-3-methyltetraphene-7,12-dione///C12398///AC1L9F8I///SCHEMBL5474262///CHEMBL2152478///PL071962///X-14881 E///1-HYDROXY-8-METHOXY-3-METHYL-7,12-DIHYDROTETRAPHENE-7,12-DIONE///85178-50-3",null,146252,"CHEBI:31145","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31145","A ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2.","C20H14O4",{"$nulls":3},"InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3","YCYXQISGHUDFRO-UHFFFAOYSA-N",null,"C12398","http://www.genome.jp/dbget-bin/www_bget?C12398",{"$nulls":3},318.089208928,"8-O-Methyltetrangulol","InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3","YCYXQISGHUDFRO-UHFFFAOYSA-N","InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3","YCYXQISGHUDFRO-UHFFFAOYSA-N",0,1,0,443807,"http://pubchem.ncbi.nlm.nih.gov/compound/443807","chebi","8-O-Methyltetrangulol///CHEBI:31145///1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione///X-14881E///1-hydroxy-8-methoxy-3-methyltetraphene-7,12-dione///C12398///AC1L9F8I///SCHEMBL5474262///CHEMBL2152478///PL071962///X-14881 E///1-HYDROXY-8-METHOXY-3-METHYL-7,12-DIHYDROTETRAPHENE-7,12-DIONE///85178-50-3",null,3583,"D","GenotypeAN2",3429551.38658,1023888.71133,3.3495353046,0.0203391630214,"336.1211@3.82",0.186016943798,3.82]
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It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2.","C21H34O4",{"$nulls":3},"InChI=1S/C21H34O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23-25H,4-11H2,1-3H3/t13?,14?,15?,16?,17?,18-,19+,20+,21-/m1/s1","AKYKYHKJUHUACD-UGZMIEQGSA-N",{"$nulls":6},350.245709568,"CHEMBL1317289","InChI=1S/C21H34O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23-25H,4-11H2,1-3H3","AKYKYHKJUHUACD-UHFFFAOYSA-N","InChI=1S/C21H34O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23-25H,4-11H2,1-3H3/t13?,14?,15?,16?,17?,18-,19+,20+,21-/m1/s1","AKYKYHKJUHUACD-UGZMIEQGSA-N",0,1,0,24867657,"http://pubchem.ncbi.nlm.nih.gov/compound/24867657","gnps","CHEMBL1317289///NCGC00160223-01",null,3317,"CHEBI:65763","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65763","A ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2.","C21H34O4",{"$nulls":3},"InChI=1S/C21H34O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23-25H,4-11H2,1-3H3/t13?,14?,15?,16?,17?,18-,19+,20+,21-/m1/s1","AKYKYHKJUHUACD-UGZMIEQGSA-N",{"$nulls":6},350.245709568,"CHEMBL1317289","InChI=1S/C21H34O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23-25H,4-11H2,1-3H3","AKYKYHKJUHUACD-UHFFFAOYSA-N","InChI=1S/C21H34O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23-25H,4-11H2,1-3H3/t13?,14?,15?,16?,17?,18-,19+,20+,21-/m1/s1","AKYKYHKJUHUACD-UGZMIEQGSA-N",0,1,0,24867657,"http://pubchem.ncbi.nlm.nih.gov/compound/24867657","gnps","CHEMBL1317289///NCGC00160223-01",null,4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,6.13]
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description","C19H36O4",{"$nulls":3},"InChI=1S/C19H36O4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-17H2,(H,20,21)(H,22,23)","IFAWYXIHOVRGHQ-UHFFFAOYSA-N",{"$nulls":6},328.261359632,"Untitled","InChI=1S/C19H36O4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-17H2,(H,20,21)(H,22,23)","IFAWYXIHOVRGHQ-UHFFFAOYSA-N","InChI=1S/C19H36O4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-17H2,(H,20,21)(H,22,23)","IFAWYXIHOVRGHQ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},182246,null,null,"No description","C19H36O4",{"$nulls":3},"InChI=1S/C19H36O4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-17H2,(H,20,21)(H,22,23)","IFAWYXIHOVRGHQ-UHFFFAOYSA-N",{"$nulls":6},328.261359632,"Untitled","InChI=1S/C19H36O4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-17H2,(H,20,21)(H,22,23)","IFAWYXIHOVRGHQ-UHFFFAOYSA-N","InChI=1S/C19H36O4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-17H2,(H,20,21)(H,22,23)","IFAWYXIHOVRGHQ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,6.13]
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description","C21H34O4",{"$nulls":3},"InChI=1S/C21H34O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,20,22-24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14?,15+,18+,20-,21+/m1/s1","IGUFYHFJOVSYRH-CYVNQCOZSA-N",null,"C10853","http://www.genome.jp/dbget-bin/www_bget?C10853",{"$nulls":3},350.245709568,"Untitled","InChI=1S/C21H34O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,20,22-24H,6-7,9-10H2,1-5H3","IGUFYHFJOVSYRH-UHFFFAOYSA-N","InChI=1S/C21H34O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,20,22-24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14?,15+,18+,20-,21+/m1/s1","IGUFYHFJOVSYRH-CYVNQCOZSA-N",0,0,0,261618,"http://pubchem.ncbi.nlm.nih.gov/compound/261618","gnps///chebi","Cochlearine///MLS002695240///AC1L65PG///8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxybenzoate///AC1Q625G///CHEBI:3802///52418-07-2///(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxybenzoate///CHEMBL1904999///CTK4J5893///NSC94261///AR-1H4758///NSC-94261///MCULE-7327682487///HE348429///SMR001561148///C10853",null,194386,"CHEBI:3802","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3802","No description","C21H34O4",{"$nulls":3},"InChI=1S/C21H34O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,20,22-24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14?,15+,18+,20-,21+/m1/s1","IGUFYHFJOVSYRH-CYVNQCOZSA-N",null,"C10853","http://www.genome.jp/dbget-bin/www_bget?C10853",{"$nulls":3},350.245709568,"Untitled","InChI=1S/C21H34O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,20,22-24H,6-7,9-10H2,1-5H3","IGUFYHFJOVSYRH-UHFFFAOYSA-N","InChI=1S/C21H34O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,20,22-24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14?,15+,18+,20-,21+/m1/s1","IGUFYHFJOVSYRH-CYVNQCOZSA-N",0,0,0,261618,"http://pubchem.ncbi.nlm.nih.gov/compound/261618","gnps///chebi","Cochlearine///MLS002695240///AC1L65PG///8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxybenzoate///AC1Q625G///CHEBI:3802///52418-07-2///(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxybenzoate///CHEMBL1904999///CTK4J5893///NSC94261///AR-1H4758///NSC-94261///MCULE-7327682487///HE348429///SMR001561148///C10853",null,4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,6.13]
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14717.0224609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CXUXMSACCLYMBI-FPLPWBNLSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00359920190435,"CXUXMSACCLYMBI-FPLPWBNLSA-N",19449,"CHEBI:87254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87254","A monoacylglycerol 16:1 in which the acyl group specified at position 2 is 9Z)-hexadecenoyl.","C19H36O4","HMDB11534","http://www.hmdb.ca/metabolites/HMDB11534",null,"InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-","CXUXMSACCLYMBI-FPLPWBNLSA-N",{"$nulls":6},328.261359632,"2-palmitoleoyl-glycerol","InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3","CXUXMSACCLYMBI-UHFFFAOYSA-N","InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-","CXUXMSACCLYMBI-FPLPWBNLSA-N",0,1,0,53480960,"http://pubchem.ncbi.nlm.nih.gov/compound/53480960","chebi///hmdb","2-palmitoleoyl-glycerol///MG(0:0/16:1(9Z)/0:0)///SCHEMBL9775032///CHEBI:87254///HMDB11534///2-(9Z-hexadecenoyl)-rac-glycerol///MAG(0:0/16:1n7)///MAG(0:0/16:1w7)///MG(0:0/16:1n7)///MG(0:0/16:1w7)///MAG(0:0/16:1)///MG(0:0/16:1)///1,3-dihydroxypropan-2-yl (9Z)-hexadec-9-enoate///(Z)-9-Hexadecenoic acid 1-(hydroxymethyl)-2-hydroxyethyl ester",null,19449,"CHEBI:87254","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87254","A monoacylglycerol 16:1 in which the acyl group specified at position 2 is 9Z)-hexadecenoyl.","C19H36O4","HMDB11534","http://www.hmdb.ca/metabolites/HMDB11534",null,"InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-","CXUXMSACCLYMBI-FPLPWBNLSA-N",{"$nulls":6},328.261359632,"2-palmitoleoyl-glycerol","InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3","CXUXMSACCLYMBI-UHFFFAOYSA-N","InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-","CXUXMSACCLYMBI-FPLPWBNLSA-N",0,1,0,53480960,"http://pubchem.ncbi.nlm.nih.gov/compound/53480960","chebi///hmdb","2-palmitoleoyl-glycerol///MG(0:0/16:1(9Z)/0:0)///SCHEMBL9775032///CHEBI:87254///HMDB11534///2-(9Z-hexadecenoyl)-rac-glycerol///MAG(0:0/16:1n7)///MAG(0:0/16:1w7)///MG(0:0/16:1n7)///MG(0:0/16:1w7)///MAG(0:0/16:1)///MG(0:0/16:1)///1,3-dihydroxypropan-2-yl (9Z)-hexadec-9-enoate///(Z)-9-Hexadecenoic acid 1-(hydroxymethyl)-2-hydroxyethyl ester",null,4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,6.13]
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2833.719970703125), (351.12335205078125, 14482.5712890625), (351.2158203125, 8319.2998046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UPTAPIKFKZGAGM-FAIYVORSSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00692127884428,"UPTAPIKFKZGAGM-FAIYVORSSA-N",123140,"CHEBI:34352","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34352",null,"C21H34O4","HMDB05972","http://www.hmdb.ca/metabolites/HMDB05972",null,"InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1","UPTAPIKFKZGAGM-FAIYVORSSA-N",null,"C14594","http://www.genome.jp/dbget-bin/www_bget?C14594","LMST05030014","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST05030014",null,350.245709568,"68-60-0","InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3","UPTAPIKFKZGAGM-UHFFFAOYSA-N","InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1","UPTAPIKFKZGAGM-FAIYVORSSA-N",0,1,0,65555,"http://pubchem.ncbi.nlm.nih.gov/compound/65555","chebi///lipidmaps///hmdb","68-60-0///Tetrahydro-S///3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one///5beta-Pregnane-3alpha,17alpha,21-triol-20-one///AC1L23HD///SCHEMBL3449603///CHEBI:34352///HMDB05972///NSC53901///ZINC4722551///EINECS 200-691-0///LMST05030014///NSC 53901///NSC-53901///PL001021///FT-0674987///C14594///3alpha,17,21-Trihydroxy-5beta-pregnan-20-one///5-Beta-pregnan-3-alpha, 17,21-triol-20-one///Pregnan-20-one, 3,17,21-trihydroxy-, (3alpha,5beta)-///1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-DIHYDROXY-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECAN-14-YL]-2-HYDROXYETHAN-1-ONE///1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxyethan-1-one///1-[(3R,5R,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone",null,123140,"CHEBI:34352","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34352",null,"C21H34O4","HMDB05972","http://www.hmdb.ca/metabolites/HMDB05972",null,"InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1","UPTAPIKFKZGAGM-FAIYVORSSA-N",null,"C14594","http://www.genome.jp/dbget-bin/www_bget?C14594","LMST05030014","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST05030014",null,350.245709568,"68-60-0","InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3","UPTAPIKFKZGAGM-UHFFFAOYSA-N","InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1","UPTAPIKFKZGAGM-FAIYVORSSA-N",0,1,0,65555,"http://pubchem.ncbi.nlm.nih.gov/compound/65555","chebi///lipidmaps///hmdb","68-60-0///Tetrahydro-S///3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one///5beta-Pregnane-3alpha,17alpha,21-triol-20-one///AC1L23HD///SCHEMBL3449603///CHEBI:34352///HMDB05972///NSC53901///ZINC4722551///EINECS 200-691-0///LMST05030014///NSC 53901///NSC-53901///PL001021///FT-0674987///C14594///3alpha,17,21-Trihydroxy-5beta-pregnan-20-one///5-Beta-pregnan-3-alpha, 17,21-triol-20-one///Pregnan-20-one, 3,17,21-trihydroxy-, (3alpha,5beta)-///1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-DIHYDROXY-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECAN-14-YL]-2-HYDROXYETHAN-1-ONE///1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxyethan-1-one///1-[(3R,5R,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone",null,4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,6.13]
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description","C19H36O4","HMDB11565","http://www.hmdb.ca/metabolites/HMDB11565",null,"InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1","KVYUBFKSKZWZSV-ZEVQVBBLSA-N",{"$nulls":6},328.261359632,"1-palmitoleoyl-glycerol","InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3","KVYUBFKSKZWZSV-UHFFFAOYSA-N","InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1","KVYUBFKSKZWZSV-ZEVQVBBLSA-N",0,1,0,53480976,"http://pubchem.ncbi.nlm.nih.gov/compound/53480976","hmdb","1-palmitoleoyl-glycerol///HMDB11565///1-(9Z-hexadecenoyl)-rac-glycerol///ZINC32840893///MAG(16:1n7/0:0)///MAG(16:1w7/0:0)///MG(16:1n7/0:0)///MG(16:1w7/0:0)///MAG(16:1/0:0)///MG(16:1/0:0)///MG(16:1(9Z)/0:0/0:0)",null,4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,6.13]
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acid","InChI=1S/C21H34O4/c1-13(2)14-6-7-16-15-8-9-19(4,24)20(5,25)12-18(15,3)10-11-21(14,16)17(22)23/h8-9,13-16,24-25H,6-7,10-12H2,1-5H3,(H,22,23)","AKBSNWDXVWOXPJ-UHFFFAOYSA-N","InChI=1S/C21H34O4/c1-13(2)14-6-7-16-15-8-9-19(4,24)20(5,25)12-18(15,3)10-11-21(14,16)17(22)23/h8-9,13-16,24-25H,6-7,10-12H2,1-5H3,(H,22,23)/t14-,15+,16+,18+,19+,20-,21+/m1/s1","AKBSNWDXVWOXPJ-XKLYTAQNSA-N",0,1,0,42608252,"http://pubchem.ncbi.nlm.nih.gov/compound/42608252","lipidmaps","13,14-dihydroxy-11-mulinen-20-oic acid///LMPR0104360001",null,4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,6.13]
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acid",null,198080,"CHEBI:50487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50487","No description","C21H34O4",{"$nulls":3},"InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h7-8,10-11,19H,2-6,9,12-17H2,1H3,(H,22,23)(H,24,25)/b8-7-,11-10-","NMQKDQFHHMJQIU-NQLNTKRDSA-N",{"$nulls":3},"LMFA01030782","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030782",null,350.245709568,"Untitled","InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h7-8,10-11,19H,2-6,9,12-17H2,1H3,(H,22,23)(H,24,25)","NMQKDQFHHMJQIU-UHFFFAOYSA-N","InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h7-8,10-11,19H,2-6,9,12-17H2,1H3,(H,22,23)(H,24,25)/b8-7-,11-10-","NMQKDQFHHMJQIU-NQLNTKRDSA-N",0,0,0,15335510,"http://pubchem.ncbi.nlm.nih.gov/compound/15335510","chebi///lipidmaps","2Z,4E,6-heptatrienoic acid///cis,trans-hepta-2,4,6-trienoic 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phenol///3-(methyloxy)phenol///3-METHOXY-PHENOL///3-Hydroxyanisol///NSC 21735///UNII-HXB7441U87///CHEBI:52678///ASHGTJPOSUFTGB-UHFFFAOYSA-N///HXB7441U87///EINECS 205-754-6///4-METHOXYPHEOL///HYDROXYANISOLE-4///AI3-00796///META-METHOXYPHENOL///METHOXYPHENOL(P-)///PARA METHOXY PHENOL///METHOXYPHENOL, PARA-///AKOS AKM01253///PARAGOS 500026///1-HYROXY-4-METHOXYBENZENE///OTAVA-BB 1366571///LABOTEST-BB LTBB001936///LABOTEST-BB LTBB002880///m-Hydroxyanisol///methyl resorcinol///m-methoxy-phenol///3-methyloxyphenol///zlchem 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acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,198080,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383","No description","C21H34O4",{"$nulls":3},"InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h7-8,10-11,19H,2-6,9,12-17H2,1H3,(H,22,23)(H,24,25)/b8-7-,11-10-","NMQKDQFHHMJQIU-NQLNTKRDSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",{"$nulls":3},350.245709568,"Untitled","InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h7-8,10-11,19H,2-6,9,12-17H2,1H3,(H,22,23)(H,24,25)","NMQKDQFHHMJQIU-UHFFFAOYSA-N","InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h7-8,10-11,19H,2-6,9,12-17H2,1H3,(H,22,23)(H,24,25)/b8-7-,11-10-","NMQKDQFHHMJQIU-NQLNTKRDSA-N",0,0,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,4467,"D","GenotypeAN2",-1334923.64875,416163.971501,-3.20768672967,0.0237900794863,"351.2533@6.13",0.202284632386,6.13]
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group.","C28H34N4O5",{"$nulls":3},"InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19+,25+/m0/s1","JPQXACXLPZYWDI-OSWQYVSFSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",506.252920188,"BRD-K25119693-001-01-4","InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3","JPQXACXLPZYWDI-UHFFFAOYSA-N","InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19+,25+/m0/s1","JPQXACXLPZYWDI-OSWQYVSFSA-N",0,1,0,54618808,"http://pubchem.ncbi.nlm.nih.gov/compound/54618808","chebi","BRD-K25119693-001-01-4",null,56677,"CHEBI:95789","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95789","The peracid of ureidoacrylic acid where the acidic 1OH group has been replaced by an 1OOH group.","C28H34N4O5",{"$nulls":3},"InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19+,25+/m0/s1","JPQXACXLPZYWDI-OSWQYVSFSA-N",null,"C20231","http://www.genome.jp/dbget-bin/www_bget?C20231",null,null,"CPD0-2338",506.252920188,"BRD-K25119693-001-01-4","InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3","JPQXACXLPZYWDI-UHFFFAOYSA-N","InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19+,25+/m0/s1","JPQXACXLPZYWDI-OSWQYVSFSA-N",0,1,0,54618808,"http://pubchem.ncbi.nlm.nih.gov/compound/54618808","chebi","BRD-K25119693-001-01-4",null,11131,"D","GenotypeAN2",-144691.454767,48363.9337701,-2.99172220884,0.0303870658989,"529.2418@3.47",0.22531553318,3.47]
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(118.03506469726562, 11700.2158203125), (118.9678955078125, 35883.34765625), (122.06015014648438, 4593.7578125), (123.04439544677734, 3404.185302734375), (123.05546569824219, 2519.294189453125), (140.95152282714844, 19519.37109375), (141.01844787597656, 10897.8720703125), (141.05523681640625, 5086.6884765625), (141.06570434570312, 3407.91259765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FEDLEBCVFZMHBP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 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diethylamide///SCHEMBL1405183///2-cyano-N,N-diethyl-ethanamide///Jsp005187///CHEBI:48386///CTK1A5802///N1,N1-diethyl-2-cyanoacetamide///RYSHIRFTLKZVIH-UHFFFAOYSA-N///HMS1747E15///ALBB-004136///ZINC3887263///ANW-57844///STK502146///AKOS000270706///AC-1753///LS40671///MCULE-3780588637///RL02886///AJ-47260///AK-34443///AN-14617///BC210942///KB-68575///KB-79124///OR014792///OR250235///DB-013095///TR-011985///BB 0240856///C2822///FT-0612166///FT-0655253///FT-0658594///R4439///ST24040504",null,8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,3]
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(100.95747375488281, 3118.2724609375), (101.02565765380859, 2949.79296875), (105.11655426025391, 1793.025634765625), (107.01854705810547, 1871.1727294921875), (108.95880889892578, 7060.7861328125), (112.96751403808594, 2864.49853515625), (113.02420806884766, 3746.203857421875), (113.10796356201172, 12157.16796875), (113.96440887451172, 57628.0078125), (114.95687103271484, 7357.8310546875), (115.96479034423828, 2353.646484375), (116.96553802490234, 3526.86474609375), (116.97271728515625, 60814.52734375), (117.93573760986328, 2028.948974609375), (117.96969604492188, 2040.345947265625), (118.03549957275391, 10825.0771484375), (118.94406127929688, 14202.1513671875), (118.96802520751953, 62952.71484375), (119.95138549804688, 6723.6650390625), (126.97235107421875, 9215.646484375), (128.95219421386719, 7228.94091796875), (128.96417236328125, 1734.7762451171875), (130.96733093261719, 2299.368408203125), (131.9747314453125, 26534.361328125), (132.96766662597656, 3892.82666015625), (133.97518920898438, 1921.5748291015625), (139.98880004882812, 14359.2861328125), (140.07095336914062, 3142.257080078125), (140.9517822265625, 62816.90625), (141.01869201660156, 12154.2158203125), (141.06683349609375, 2802.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TXORZOOFFDVXQY-ONEGZZNKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.57513311656E-3,"TXORZOOFFDVXQY-ONEGZZNKSA-N",118653,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C8H12O2",{"$nulls":3},"InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-4H,1,5-7H2,(H,9,10)/b4-3+","TXORZOOFFDVXQY-ONEGZZNKSA-N",{"$nulls":3},"LMFA01030442","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030442",null,140.083729624,"5,7-octadienoic acid","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-4H,1,5-7H2,(H,9,10)","TXORZOOFFDVXQY-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-4H,1,5-7H2,(H,9,10)/b4-3+","TXORZOOFFDVXQY-ONEGZZNKSA-N",0,1,0,5312585,"http://pubchem.ncbi.nlm.nih.gov/compound/5312585","lipidmaps","5,7-octadienoic acid///C8:2n-1,3///LMFA01030442///AC1NSN38///(E)-5,7-Octadienoic acid///(5E)-octa-5,7-dienoic acid///SCHEMBL11000998///AKOS006376297///73501-16-3",null,118653,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C8H12O2",{"$nulls":3},"InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-4H,1,5-7H2,(H,9,10)/b4-3+","TXORZOOFFDVXQY-ONEGZZNKSA-N",{"$nulls":3},"LMFA01030442","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030442",null,140.083729624,"5,7-octadienoic acid","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-4H,1,5-7H2,(H,9,10)","TXORZOOFFDVXQY-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-4H,1,5-7H2,(H,9,10)/b4-3+","TXORZOOFFDVXQY-ONEGZZNKSA-N",0,1,0,5312585,"http://pubchem.ncbi.nlm.nih.gov/compound/5312585","lipidmaps","5,7-octadienoic acid///C8:2n-1,3///LMFA01030442///AC1NSN38///(E)-5,7-Octadienoic acid///(5E)-octa-5,7-dienoic acid///SCHEMBL11000998///AKOS006376297///73501-16-3",null,8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,3]
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It is widely used in perfumes, lipstick, and many common food flavourings.","C8H12O2",{"$nulls":3},"InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030577","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030577",null,140.083729624,"2-OCTYNOIC ACID","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N",0,1,0,21872,"http://pubchem.ncbi.nlm.nih.gov/compound/21872","chebi///lipidmaps","2-OCTYNOIC ACID///Oct-2-ynoic acid///2-Octyn-1-oic acid///m-Pentyl propiolate///5663-96-7///Propiolic acid, pentyl-///Propiolic acid, pentyl ester///Pentylpropiolic acid///CHEBI:60295///BQDKCWCMDBMLEH-UHFFFAOYSA-N///EINECS 227-121-3///NSC 75855///BRN 1751225///2-Octynoicacid///ACMC-1APG2///Epitope ID:137475///AC1L2J9S///WLN: 5OV1UU1///2-OA///243868_ALDRICH///SCHEMBL1088244///CTK1H1621///NSC75855///ZINC1701836///LMFA01030577///NSC-75855///AKOS006220769///OR22085///AK324751///LP001603///LS-98161///TC-170356///4-02-00-01714 (Beilstein Handbook Reference)///I14-62856",null,11266,"CHEBI:60295","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60295","Octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings.","C8H12O2",{"$nulls":3},"InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030577","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030577",null,140.083729624,"2-OCTYNOIC ACID","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N",0,1,0,21872,"http://pubchem.ncbi.nlm.nih.gov/compound/21872","chebi///lipidmaps","2-OCTYNOIC ACID///Oct-2-ynoic acid///2-Octyn-1-oic acid///m-Pentyl propiolate///5663-96-7///Propiolic acid, pentyl-///Propiolic acid, pentyl ester///Pentylpropiolic acid///CHEBI:60295///BQDKCWCMDBMLEH-UHFFFAOYSA-N///EINECS 227-121-3///NSC 75855///BRN 1751225///2-Octynoicacid///ACMC-1APG2///Epitope ID:137475///AC1L2J9S///WLN: 5OV1UU1///2-OA///243868_ALDRICH///SCHEMBL1088244///CTK1H1621///NSC75855///ZINC1701836///LMFA01030577///NSC-75855///AKOS006220769///OR22085///AK324751///LP001603///LS-98161///TC-170356///4-02-00-01714 (Beilstein Handbook Reference)///I14-62856",null,8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,3]
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[141,2.9453693,692053.8125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.5484619140625, 1204.708984375), (55.055194854736328, 3053.3447265625), (56.965873718261719, 16418.6953125), (57.935684204101562, 6880.97314453125), (58.066108703613281, 4139.29248046875), (58.961688995361328, 4057.81396484375), (59.061336517333984, 3321.55126953125), (59.931171417236328, 7822.8291015625), (60.045230865478516, 2514.868408203125), (60.455894470214844, 1459.595947265625), (67.055381774902344, 2411.3408203125), (67.935798645019531, 14236.650390625), (72.077827453613281, 3323.328369140625), (72.081710815429688, 100644.0859375), (72.937934875488281, 13876.4287109375), (80.857223510742188, 1736.590087890625), (81.070510864257812, 2179.6337890625), (82.01470947265625, 6602.8994140625), (83.086494445800781, 1857.460693359375), (90.948356628417969, 6702.77783203125), (94.676162719726562, 1613.33251953125), (95.086219787597656, 10623.9658203125), (99.055793762207031, 2233.21533203125), (100.02503204345703, 36758.26171875), (101.02593994140625, 2332.9375), (113.02386474609375, 1986.95556640625), (113.10818481445312, 13374.5302734375), (113.96440887451172, 12525.8203125), (114.95677185058594, 2299.744140625), (116.96523284912109, 1944.943359375), (116.97257232666016, 30994.943359375), (118.03536224365234, 12477.96484375), (118.94361114501953, 2735.2783203125), (118.96797180175781, 36257.5625), (128.95201110839844, 2257.4912109375), (131.97463989257812, 2589.430908203125), (139.98826599121094, 9266.6162109375), (140.07084655761719, 2156.4267578125), (140.95188903808594, 23833.9140625), (141.01838684082031, 10547.314453125), (141.05558776855469, 1867.9351806640625), (141.06626892089844, 6513.26025390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HCPJEHJGFKWRFM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.74545025383E-4,"HCPJEHJGFKWRFM-UHFFFAOYSA-N",40068,null,null,"No description","C7H9NO",{"$nulls":3},"InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3","HCPJEHJGFKWRFM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9147",123.068413908,"2-Amino-5-methylphenol","InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3","HCPJEHJGFKWRFM-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3","HCPJEHJGFKWRFM-UHFFFAOYSA-N",0,1,0,76082,"http://pubchem.ncbi.nlm.nih.gov/compound/76082","metacyc","2-Amino-5-methylphenol///6-Amino-m-cresol///2835-98-5///2-Hydroxy-4-methylaniline///4-Amino-3-hydroxytoluene///2-Hydroxy-p-toluidine///3-methyl-6-aminophenol///6-AMINO-3-CRESOL///Phenol, 2-amino-5-methyl-///6-Amino-3-methylphenol///HCPJEHJGFKWRFM-UHFFFAOYSA-N///EINECS 220-620-7///MFCD00007693///NSC 322874///NSC322874///m-Cresol, 6-amino-///PubChem11254///2-amino-5-methyl-phenol///2-Hydroxy-4-methylanilin///UNII-QCG4ES2A26///AC1Q2J7E///2-hydroxy 4-methyl aniline///2-hydroxy-4-methyl aniline///QCG4ES2A26///Oprea1_628116///SCHEMBL33821///KSC494K6F///BIDD:GT0077///ACMC-209h29///144916_ALDRICH///AC1L2Q51///AC1Q79Y1///CCRIS 8309///CTK3J4562///4-AMINO-5-HYDROXYTOLUENE///KUC106689N///ZINC388270///ACT07272///ANW-26383///AR-1E2791///BBL002991///STK378547///ZINC00388270///AKOS000120833///AB00890///CS14086///MCULE-9380082051///NSC-322874///RP19508///AJ-20519///AK-86217///BP-12759///CJ-03177///KSC-11-207-2///OR000488///OR122946///Q054///SC-25838///ZB011393///AB0017370///DB-020478///KB-167250///KB-236623///LS-188281///A0919///A5480///FT-0620939///ST24027743///ST50908773///T7629///A23402///AB01274036-03///I01-2620///W-107049///InChI=1/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H",null,40068,null,null,"No description","C7H9NO",{"$nulls":3},"InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3","HCPJEHJGFKWRFM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9147",123.068413908,"2-Amino-5-methylphenol","InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3","HCPJEHJGFKWRFM-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3","HCPJEHJGFKWRFM-UHFFFAOYSA-N",0,1,0,76082,"http://pubchem.ncbi.nlm.nih.gov/compound/76082","metacyc","2-Amino-5-methylphenol///6-Amino-m-cresol///2835-98-5///2-Hydroxy-4-methylaniline///4-Amino-3-hydroxytoluene///2-Hydroxy-p-toluidine///3-methyl-6-aminophenol///6-AMINO-3-CRESOL///Phenol, 2-amino-5-methyl-///6-Amino-3-methylphenol///HCPJEHJGFKWRFM-UHFFFAOYSA-N///EINECS 220-620-7///MFCD00007693///NSC 322874///NSC322874///m-Cresol, 6-amino-///PubChem11254///2-amino-5-methyl-phenol///2-Hydroxy-4-methylanilin///UNII-QCG4ES2A26///AC1Q2J7E///2-hydroxy 4-methyl aniline///2-hydroxy-4-methyl aniline///QCG4ES2A26///Oprea1_628116///SCHEMBL33821///KSC494K6F///BIDD:GT0077///ACMC-209h29///144916_ALDRICH///AC1L2Q51///AC1Q79Y1///CCRIS 8309///CTK3J4562///4-AMINO-5-HYDROXYTOLUENE///KUC106689N///ZINC388270///ACT07272///ANW-26383///AR-1E2791///BBL002991///STK378547///ZINC00388270///AKOS000120833///AB00890///CS14086///MCULE-9380082051///NSC-322874///RP19508///AJ-20519///AK-86217///BP-12759///CJ-03177///KSC-11-207-2///OR000488///OR122946///Q054///SC-25838///ZB011393///AB0017370///DB-020478///KB-167250///KB-236623///LS-188281///A0919///A5480///FT-0620939///ST24027743///ST50908773///T7629///A23402///AB01274036-03///I01-2620///W-107049///InChI=1/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H",null,8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,3]
[141,2.5471585,4799075.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003345489501953, 5690.6630859375), (55.055274963378906, 23309.837890625), (55.935417175292969, 4861.37890625), (56.943241119384766, 11593.865234375), (56.965816497802734, 30154.36328125), (57.935749053955078, 10813.8017578125), (58.066249847412109, 8679.1044921875), (59.061439514160156, 589996.5625), (59.931385040283203, 4966.91748046875), (60.04547119140625, 114299.5390625), (65.039520263671875, 11970.4775390625), (66.662307739257812, 4360.5146484375), (67.055198669433594, 28213.361328125), (67.935768127441406, 26234.796875), (72.081657409667969, 11215.4453125), (72.937980651855469, 46197.890625), (79.500701904296875, 6055.599609375), (79.509407043457031, 5093.1396484375), (81.034286499023438, 10930.447265625), (81.0706787109375, 21839.697265625), (82.014823913574219, 6337.134765625), (82.042106628417969, 5864.70849609375), (83.086456298828125, 48716.546875), (90.948539733886719, 18881.48046875), (94.065864562988281, 7916.57861328125), (95.049919128417969, 426584.96875), (95.086418151855469, 38907.98828125), (96.053146362304688, 10016.533203125), (96.349876403808594, 4883.12646484375), (97.065528869628906, 24611.423828125), (99.064117431640625, 5676.0810546875), (100.02497863769531, 28351.177734375), (100.08769226074219, 34945.58203125), (100.95803833007812, 6093.13134765625), (101.07161712646484, 92992.78125), (108.02074432373047, 7341.61962890625), (108.04509735107422, 7655.03076171875), (109.02886199951172, 20802.181640625), (110.03750610351562, 6213.8681640625), (111.00865173339844, 5503.82275390625), (112.07602691650391, 7321.8388671875), (113.06043243408203, 6980.275390625), (113.96442413330078, 60569.23828125), (116.97269439697266, 61700.4375), (118.96808624267578, 98670.0625), (119.04946899414062, 38930.11328125), (122.06056213378906, 158758.40625), (123.04463958740234, 1453712.0), (123.06379699707031, 29292.658203125), (123.08100891113281, 26597.900390625), (124.04795837402344, 68083.796875), (126.03208160400391, 45060.1640625), (130.02830505371094, 6929.1064453125), (131.97480773925781, 9510.462890625), (139.98854064941406, 18290.5234375), (140.06019592285156, 7356.4091796875), (140.07106018066406, 228861.484375), (140.14459228515625, 8659.6142578125), (140.9515380859375, 24267.654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ANLJRIKAGKTCET-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00076493987744,"d":"7.65E-04"},"ANLJRIKAGKTCET-UHFFFAOYSA-N",3917,"CHEBI:37828","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37828","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C6H8N2S","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",140.040819256,"benzenesulfinimidamide","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",0,1,0,13451254,"http://pubchem.ncbi.nlm.nih.gov/compound/13451254","chebi","benzenesulfinimidamide///benzenesulfinamidine///CHEBI:37828",null,3917,"CHEBI:37828","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37828","A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.","C6H8N2S","HMDB01398","http://www.hmdb.ca/metabolites/HMDB01398",null,"InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",null,"C15572///C01502","http://www.genome.jp/dbget-bin/www_bget?C15572///http://www.genome.jp/dbget-bin/www_bget?C01502",null,null,"CPD-400",140.040819256,"benzenesulfinimidamide","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",0,1,0,13451254,"http://pubchem.ncbi.nlm.nih.gov/compound/13451254","chebi","benzenesulfinimidamide///benzenesulfinamidine///CHEBI:37828",null,8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,3]
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11593.865234375), (56.965816497802734, 30154.36328125), (57.935749053955078, 10813.8017578125), (58.066249847412109, 8679.1044921875), (59.061439514160156, 589996.5625), (59.931385040283203, 4966.91748046875), (60.04547119140625, 114299.5390625), (65.039520263671875, 11970.4775390625), (66.662307739257812, 4360.5146484375), (67.055198669433594, 28213.361328125), (67.935768127441406, 26234.796875), (72.081657409667969, 11215.4453125), (72.937980651855469, 46197.890625), (79.500701904296875, 6055.599609375), (79.509407043457031, 5093.1396484375), (81.034286499023438, 10930.447265625), (81.0706787109375, 21839.697265625), (82.014823913574219, 6337.134765625), (82.042106628417969, 5864.70849609375), (83.086456298828125, 48716.546875), (90.948539733886719, 18881.48046875), (94.065864562988281, 7916.57861328125), (95.049919128417969, 426584.96875), (95.086418151855469, 38907.98828125), (96.053146362304688, 10016.533203125), (96.349876403808594, 4883.12646484375), (97.065528869628906, 24611.423828125), (99.064117431640625, 5676.0810546875), (100.02497863769531, 28351.177734375), (100.08769226074219, 34945.58203125), (100.95803833007812, 6093.13134765625), (101.07161712646484, 92992.78125), (108.02074432373047, 7341.61962890625), (108.04509735107422, 7655.03076171875), (109.02886199951172, 20802.181640625), (110.03750610351562, 6213.8681640625), (111.00865173339844, 5503.82275390625), (112.07602691650391, 7321.8388671875), (113.06043243408203, 6980.275390625), (113.96442413330078, 60569.23828125), (116.97269439697266, 61700.4375), (118.96808624267578, 98670.0625), (119.04946899414062, 38930.11328125), (122.06056213378906, 158758.40625), (123.04463958740234, 1453712.0), (123.06379699707031, 29292.658203125), (123.08100891113281, 26597.900390625), (124.04795837402344, 68083.796875), (126.03208160400391, 45060.1640625), (130.02830505371094, 6929.1064453125), (131.97480773925781, 9510.462890625), (139.98854064941406, 18290.5234375), (140.06019592285156, 7356.4091796875), (140.07106018066406, 228861.484375), (140.14459228515625, 8659.6142578125), (140.9515380859375, 24267.654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ILFPCMXTASDZKM-RXMQYKEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0531013242533,"ILFPCMXTASDZKM-RXMQYKEDSA-N",166298,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,166298,"CHEBI:9383","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9383","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C11072","http://www.genome.jp/dbget-bin/www_bget?C11072",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,443065,"http://pubchem.ncbi.nlm.nih.gov/compound/443065","chebi","2-Tetrahydrothiopheneacetic acid///THTA///AC1L9DZ8///2-(thiolan-2-yl)acetic acid///AKOS006380179///65102-22-9///SureCN7351893///CHEBI:9383///SCHEMBL7351893///Tetrahydro-2-thiopheneacetic acid///2-tetrahydrothiophen-2-ylacetic acid///2-(tetrahydrothiophen-2-yl)acetic acid///2,3,4,5-tetrahydrothiophene-2-acetic acid///C11072///F2147-4096",null,8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,3]
[141,2.5471585,4799075.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003345489501953, 5690.6630859375), (55.055274963378906, 23309.837890625), (55.935417175292969, 4861.37890625), (56.943241119384766, 11593.865234375), (56.965816497802734, 30154.36328125), (57.935749053955078, 10813.8017578125), (58.066249847412109, 8679.1044921875), (59.061439514160156, 589996.5625), (59.931385040283203, 4966.91748046875), (60.04547119140625, 114299.5390625), (65.039520263671875, 11970.4775390625), (66.662307739257812, 4360.5146484375), (67.055198669433594, 28213.361328125), (67.935768127441406, 26234.796875), (72.081657409667969, 11215.4453125), (72.937980651855469, 46197.890625), (79.500701904296875, 6055.599609375), (79.509407043457031, 5093.1396484375), (81.034286499023438, 10930.447265625), (81.0706787109375, 21839.697265625), (82.014823913574219, 6337.134765625), (82.042106628417969, 5864.70849609375), (83.086456298828125, 48716.546875), (90.948539733886719, 18881.48046875), (94.065864562988281, 7916.57861328125), (95.049919128417969, 426584.96875), (95.086418151855469, 38907.98828125), (96.053146362304688, 10016.533203125), (96.349876403808594, 4883.12646484375), (97.065528869628906, 24611.423828125), (99.064117431640625, 5676.0810546875), (100.02497863769531, 28351.177734375), (100.08769226074219, 34945.58203125), (100.95803833007812, 6093.13134765625), (101.07161712646484, 92992.78125), (108.02074432373047, 7341.61962890625), (108.04509735107422, 7655.03076171875), (109.02886199951172, 20802.181640625), (110.03750610351562, 6213.8681640625), (111.00865173339844, 5503.82275390625), (112.07602691650391, 7321.8388671875), (113.06043243408203, 6980.275390625), (113.96442413330078, 60569.23828125), (116.97269439697266, 61700.4375), (118.96808624267578, 98670.0625), (119.04946899414062, 38930.11328125), (122.06056213378906, 158758.40625), (123.04463958740234, 1453712.0), (123.06379699707031, 29292.658203125), (123.08100891113281, 26597.900390625), (124.04795837402344, 68083.796875), (126.03208160400391, 45060.1640625), (130.02830505371094, 6929.1064453125), (131.97480773925781, 9510.462890625), (139.98854064941406, 18290.5234375), (140.06019592285156, 7356.4091796875), (140.07106018066406, 228861.484375), (140.14459228515625, 8659.6142578125), (140.9515380859375, 24267.654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JRHWHSJDIILJAT-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.69047552794E-7,"d":"4.69E-07"},"JRHWHSJDIILJAT-UHFFFAOYSA-N",57075,"CHEBI:60647///CHEBI:60630","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60647///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60630","The pentanoate anion substituted at the alpha-carbon by a hydroxy group.  The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH.///A 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group.","C5H10O3","HMDB01863","http://www.hmdb.ca/metabolites/HMDB01863",null,"InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","JRHWHSJDIILJAT-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050007","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050007","CPD-16713",118.06299418,"2-Hydroxyvaleric acid","InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","JRHWHSJDIILJAT-UHFFFAOYSA-N","InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","JRHWHSJDIILJAT-UHFFFAOYSA-N",0,1,0,98009,"http://pubchem.ncbi.nlm.nih.gov/compound/98009","chebi///lipidmaps///metacyc///hmdb","2-Hydroxyvaleric acid///2-Hydroxypentanoic acid///2-hydroxy-pentanoic acid///DL-2-hydroxy valeric acid///2-Hydroxypentanoate///2-hydroxy-pentanoate///(+-)-2-Hydroxypentanoic acid///617-31-2///(+-)-2-Hydroxypentanoate///Pentanoic acid, 2-hydroxy-///2-hydroxyvalericacid///alpha-hydroxyvaleric acid///AC1L3ZNU///alpha-hydroxy-n-valeric acid///SCHEMBL28756///CHEBI:60647///CTK8I6451///HMDB01863///NSC67957///EINECS 210-509-1///LMFA01050007///NSC-67957///AKOS002314268///AKOS016052424///MCULE-8533446195///Pentanoic acid, 2-hydroxy-, (+-)-///OR036716///OR300472///AI3-06167///4CH-005544///J-502420///6450-97-1",null,57075,"CHEBI:60647///CHEBI:60630","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60647///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60630","The pentanoate anion substituted at the alpha-carbon by a hydroxy group.  The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH.///A 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group.","C5H10O3","HMDB01863","http://www.hmdb.ca/metabolites/HMDB01863",null,"InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","JRHWHSJDIILJAT-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050007","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050007","CPD-16713",118.06299418,"2-Hydroxyvaleric acid","InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","JRHWHSJDIILJAT-UHFFFAOYSA-N","InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","JRHWHSJDIILJAT-UHFFFAOYSA-N",0,1,0,98009,"http://pubchem.ncbi.nlm.nih.gov/compound/98009","chebi///lipidmaps///metacyc///hmdb","2-Hydroxyvaleric acid///2-Hydroxypentanoic acid///2-hydroxy-pentanoic acid///DL-2-hydroxy valeric acid///2-Hydroxypentanoate///2-hydroxy-pentanoate///(+-)-2-Hydroxypentanoic acid///617-31-2///(+-)-2-Hydroxypentanoate///Pentanoic acid, 2-hydroxy-///2-hydroxyvalericacid///alpha-hydroxyvaleric acid///AC1L3ZNU///alpha-hydroxy-n-valeric acid///SCHEMBL28756///CHEBI:60647///CTK8I6451///HMDB01863///NSC67957///EINECS 210-509-1///LMFA01050007///NSC-67957///AKOS002314268///AKOS016052424///MCULE-8533446195///Pentanoic acid, 2-hydroxy-, (+-)-///OR036716///OR300472///AI3-06167///4CH-005544///J-502420///6450-97-1",null,8872,"D","GenotypeAN2",-69241.2877833,21965.2093042,-3.15231632097,0.0253128915916,"141.0547@3.00",0.207663116684,3]
[141,2.5140301,6370387.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003170013427734, 6143.12109375), (53.366981506347656, 4505.95947265625), (53.473922729492188, 6289.5263671875), (53.987594604492188, 5188.74169921875), (55.055225372314453, 83390.15625), (56.195247650146484, 5452.5439453125), (56.943222045898438, 40128.69921875), (56.965766906738281, 28180.103515625), (57.935806274414062, 46495.31640625), (58.066177368164062, 43950.07421875), (59.061382293701172, 1660461.75), (59.597217559814453, 5359.5966796875), (59.931255340576172, 55520.97265625), (60.045383453369141, 285888.40625), (65.039566040039062, 48324.71875), (67.055130004882812, 60630.484375), (67.935775756835938, 35921.50390625), (72.081695556640625, 32481.29296875), (72.937957763671875, 56543.01171875), (80.050315856933594, 11518.46875), (81.034400939941406, 14733.94140625), (81.070953369140625, 8348.8212890625), (82.042381286621094, 7132.46630859375), (83.086280822753906, 162838.125), (83.188713073730469, 5605.18212890625), (90.948402404785156, 24874.546875), (91.087844848632812, 5724.21630859375), (93.070854187011719, 6818.087890625), (93.834518432617188, 7181.98388671875), (95.049842834472656, 746270.5625), (95.086212158203125, 31555.82421875), (96.052978515625, 43588.69921875), (97.065605163574219, 24300.8984375), (98.036941528320312, 14548.857421875), (98.060920715332031, 13758.7607421875), (99.081413269042969, 7385.423828125), (100.02500152587891, 29635.798828125), (100.08763122558594, 88178.109375), (101.07163238525391, 167250.9375), (107.52398681640625, 6189.9228515625), (108.02107238769531, 11170.0458984375), (108.95931243896484, 6496.45458984375), (109.02901458740234, 12369.0498046875), (109.05360412597656, 5947.27197265625), (109.363525390625, 5893.38427734375), (111.00820159912109, 29733.806640625), (112.04808044433594, 7256.05859375), (112.07619476318359, 11573.76171875), (113.06096649169922, 6240.56640625), (113.96413421630859, 24066.181640625), (116.97257995605469, 92499.75), (118.03538513183594, 10555.1337890625), (118.04740905761719, 7987.802734375), (118.94349670410156, 6366.2431640625), (118.96786499023438, 109308.1796875), (119.04953765869141, 5735.2587890625), (122.06050872802734, 191191.046875), (123.04450225830078, 1201673.5), (124.04792785644531, 61667.8828125), (126.03172302246094, 43763.859375), (131.97425842285156, 9476.9580078125), (140.07101440429688, 150619.796875), (140.95228576660156, 8505.4775390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQRBXYBBGHOGFT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000743764232299,"VQRBXYBBGHOGFT-UHFFFAOYSA-N",129928,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C8H9Cl",{"$nulls":3},"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":6},140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,129928,"CHEBI:38759","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38759","The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.","C8H9Cl",{"$nulls":3},"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":6},140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
[141,2.5140301,6370387.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003170013427734, 6143.12109375), (53.366981506347656, 4505.95947265625), (53.473922729492188, 6289.5263671875), (53.987594604492188, 5188.74169921875), (55.055225372314453, 83390.15625), (56.195247650146484, 5452.5439453125), (56.943222045898438, 40128.69921875), (56.965766906738281, 28180.103515625), (57.935806274414062, 46495.31640625), (58.066177368164062, 43950.07421875), (59.061382293701172, 1660461.75), (59.597217559814453, 5359.5966796875), (59.931255340576172, 55520.97265625), (60.045383453369141, 285888.40625), (65.039566040039062, 48324.71875), (67.055130004882812, 60630.484375), (67.935775756835938, 35921.50390625), (72.081695556640625, 32481.29296875), (72.937957763671875, 56543.01171875), (80.050315856933594, 11518.46875), (81.034400939941406, 14733.94140625), (81.070953369140625, 8348.8212890625), (82.042381286621094, 7132.46630859375), (83.086280822753906, 162838.125), (83.188713073730469, 5605.18212890625), (90.948402404785156, 24874.546875), (91.087844848632812, 5724.21630859375), (93.070854187011719, 6818.087890625), (93.834518432617188, 7181.98388671875), (95.049842834472656, 746270.5625), (95.086212158203125, 31555.82421875), (96.052978515625, 43588.69921875), (97.065605163574219, 24300.8984375), (98.036941528320312, 14548.857421875), (98.060920715332031, 13758.7607421875), (99.081413269042969, 7385.423828125), (100.02500152587891, 29635.798828125), (100.08763122558594, 88178.109375), (101.07163238525391, 167250.9375), (107.52398681640625, 6189.9228515625), (108.02107238769531, 11170.0458984375), (108.95931243896484, 6496.45458984375), (109.02901458740234, 12369.0498046875), (109.05360412597656, 5947.27197265625), (109.363525390625, 5893.38427734375), (111.00820159912109, 29733.806640625), (112.04808044433594, 7256.05859375), (112.07619476318359, 11573.76171875), (113.06096649169922, 6240.56640625), (113.96413421630859, 24066.181640625), (116.97257995605469, 92499.75), (118.03538513183594, 10555.1337890625), (118.04740905761719, 7987.802734375), (118.94349670410156, 6366.2431640625), (118.96786499023438, 109308.1796875), (119.04953765869141, 5735.2587890625), (122.06050872802734, 191191.046875), (123.04450225830078, 1201673.5), (124.04792785644531, 61667.8828125), (126.03172302246094, 43763.859375), (131.97425842285156, 9476.9580078125), (140.07101440429688, 150619.796875), (140.95228576660156, 8505.4775390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WPFZLGOGWVNEID-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0604755464656,"d":"6.05E-02"},"WPFZLGOGWVNEID-UHFFFAOYSA-N",173035,"CHEBI:28104","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28104","No description","C7H8O3","HMDB04181","http://www.hmdb.ca/metabolites/HMDB04181",null,"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,193545,"http://pubchem.ncbi.nlm.nih.gov/compound/193545","chebi///hmdb","Methylimidazoleacetaldehyde///19639-03-3///1H-Imidazole-4-acetaldehyde, 1-methyl-///Methylimidazole acetaldehyde///1-Methylimidazole-4-acetaldehyde///1-Methylimidazol-3-ylacetaldehyde///(1-METHYL-1H-IMIDAZOL-4-YL)-ACETALDEHYDE///(1-methyl-1H-imidazol-4-yl)acetaldehyde///2-(1-methyl-1H-imidazol-4-yl)acetaldehyde///AC1L4WIB///AC1Q6QJD///SCHEMBL873272///N-Methylimidazole-3-acetaldehyde///CHEBI:28104///CTK4E1959///HMDB04181///ZINC895896///AR-1C3515///AKOS006230342///2-(1-methylimidazol-4-yl)acetaldehyde///1H-Imidazole-4-acetaldehyde,1-methyl-///AK315495///HE180333///HE180334///KB-205185///Y1291///C05827",null,173035,"CHEBI:28104","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28104","No description","C7H8O3","HMDB04181","http://www.hmdb.ca/metabolites/HMDB04181",null,"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,193545,"http://pubchem.ncbi.nlm.nih.gov/compound/193545","chebi///hmdb","Methylimidazoleacetaldehyde///19639-03-3///1H-Imidazole-4-acetaldehyde, 1-methyl-///Methylimidazole acetaldehyde///1-Methylimidazole-4-acetaldehyde///1-Methylimidazol-3-ylacetaldehyde///(1-METHYL-1H-IMIDAZOL-4-YL)-ACETALDEHYDE///(1-methyl-1H-imidazol-4-yl)acetaldehyde///2-(1-methyl-1H-imidazol-4-yl)acetaldehyde///AC1L4WIB///AC1Q6QJD///SCHEMBL873272///N-Methylimidazole-3-acetaldehyde///CHEBI:28104///CTK4E1959///HMDB04181///ZINC895896///AR-1C3515///AKOS006230342///2-(1-methylimidazol-4-yl)acetaldehyde///1H-Imidazole-4-acetaldehyde,1-methyl-///AK315495///HE180333///HE180334///KB-205185///Y1291///C05827",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
[141,2.5140301,6370387.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003170013427734, 6143.12109375), (53.366981506347656, 4505.95947265625), (53.473922729492188, 6289.5263671875), (53.987594604492188, 5188.74169921875), (55.055225372314453, 83390.15625), (56.195247650146484, 5452.5439453125), (56.943222045898438, 40128.69921875), (56.965766906738281, 28180.103515625), (57.935806274414062, 46495.31640625), (58.066177368164062, 43950.07421875), (59.061382293701172, 1660461.75), (59.597217559814453, 5359.5966796875), (59.931255340576172, 55520.97265625), (60.045383453369141, 285888.40625), (65.039566040039062, 48324.71875), (67.055130004882812, 60630.484375), (67.935775756835938, 35921.50390625), (72.081695556640625, 32481.29296875), (72.937957763671875, 56543.01171875), (80.050315856933594, 11518.46875), (81.034400939941406, 14733.94140625), (81.070953369140625, 8348.8212890625), (82.042381286621094, 7132.46630859375), (83.086280822753906, 162838.125), (83.188713073730469, 5605.18212890625), (90.948402404785156, 24874.546875), (91.087844848632812, 5724.21630859375), (93.070854187011719, 6818.087890625), (93.834518432617188, 7181.98388671875), (95.049842834472656, 746270.5625), (95.086212158203125, 31555.82421875), (96.052978515625, 43588.69921875), (97.065605163574219, 24300.8984375), (98.036941528320312, 14548.857421875), (98.060920715332031, 13758.7607421875), (99.081413269042969, 7385.423828125), (100.02500152587891, 29635.798828125), (100.08763122558594, 88178.109375), (101.07163238525391, 167250.9375), (107.52398681640625, 6189.9228515625), (108.02107238769531, 11170.0458984375), (108.95931243896484, 6496.45458984375), (109.02901458740234, 12369.0498046875), (109.05360412597656, 5947.27197265625), (109.363525390625, 5893.38427734375), (111.00820159912109, 29733.806640625), (112.04808044433594, 7256.05859375), (112.07619476318359, 11573.76171875), (113.06096649169922, 6240.56640625), (113.96413421630859, 24066.181640625), (116.97257995605469, 92499.75), (118.03538513183594, 10555.1337890625), (118.04740905761719, 7987.802734375), (118.94349670410156, 6366.2431640625), (118.96786499023438, 109308.1796875), (119.04953765869141, 5735.2587890625), (122.06050872802734, 191191.046875), (123.04450225830078, 1201673.5), (124.04792785644531, 61667.8828125), (126.03172302246094, 43763.859375), (131.97425842285156, 9476.9580078125), (140.07101440429688, 150619.796875), (140.95228576660156, 8505.4775390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HYZJCKYKOHLVJF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00305221019407,"HYZJCKYKOHLVJF-UHFFFAOYSA-N",46001,"CHEBI:41275","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41275","The 1H-tautomer of benzimidazole.","C7H6N2",{"$nulls":3},"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","HYZJCKYKOHLVJF-UHFFFAOYSA-N",null,"C02009","http://www.genome.jp/dbget-bin/www_bget?C02009",null,null,"BENZIMIDAZOLE",118.053098192,"BENZIMIDAZOLE","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","HYZJCKYKOHLVJF-UHFFFAOYSA-N","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","HYZJCKYKOHLVJF-UHFFFAOYSA-N",0,1,0,5798,"http://pubchem.ncbi.nlm.nih.gov/compound/5798","chebi///wikidata///metacyc","BENZIMIDAZOLE///1H-Benzimidazole///51-17-2///1,3-Benzodiazole///1H-Benzo[d]imidazole///o-Benzimidazole///3-Azaindole///Benziminazole///Benzoimidazole///Benzoglyoxaline///Azindole///1,3-Diazaindene///1H-Benzoimidazole///Benzimidazol///N,N'-Methenyl-o-phenylenediamine///NSC 759///BZI///CHEBI:41275///1H-1,3-benzodiazole///UNII-E24GX49LD8///CCRIS 5967///HSDB 2797///HYZJCKYKOHLVJF-UHFFFAOYSA-N///EINECS 200-081-4///F3366-5347///BRN 0109682///AI3-03737///DSSTox_CID_4573///DSSTox_RID_77454///DSSTox_GSID_24573///CAS-51-17-2///116421-27-3///Benzoimidazol///benz-imidazole///Hbzim///Hbim///1H-benzimidazol///4dsu///IH-benzo[d]imidazole///PubChem11074///1H-Benzimidazole 98%///ACMC-209ks6///Epitope ID:140095///AC1L1L5T///AC1Q4W1I///SCHEMBL6009///SCHEMBL6010///WLN: T56 BM DNJ///KSC270M3P///MLS001066336///194123_ALDRICH///BDBM7939///CHEMBL306226///E24GX49LD8///NSC759///SCHEMBL5197771///12250_FLUKA///CTK1H0637///NSC-759///HMS2233D03///HMS3370L16///ZINC331902///Tox21_202107///Tox21_303321///ANW-31204///BBL007563///HTS027706///LS-151///SBB004294///STK397462///ZINC00331902///AKOS000119163///AM81999///DB02962///MCULE-8167283494///PS-5765///RP19306///NCGC00091255-01///NCGC00091255-02///NCGC00257173-01///NCGC00259656-01///AJ-19492///AK109037///AN-41591///HE017379///KB-47575///M020///PL039276///SMR000471839///ZB010617///AB1003114///DB-002016///ST2415489///TR-018244///264-EP2269999A1///264-EP2270006A1///264-EP2270010A1///264-EP2270505A1///264-EP2271628A1///264-EP2272517A1///264-EP2272825A2///264-EP2272828A1///264-EP2272832A1///264-EP2274983A1///264-EP2275102A1///264-EP2275105A1///264-EP2275409A1///264-EP2275412A1///264-EP2277858A1///264-EP2280000A1///264-EP2280009A1///264-EP2281563A1///264-EP2281815A1///264-EP2281818A1///264-EP2281819A1///264-EP2281824A1///264-EP2284157A1///264-EP2284920A1///264-EP2287155A1///264-EP2289876A1///264-EP2292586A2///264-EP2292592A1///264-EP2292593A2///264-EP2292611A1///264-EP2292612A2///264-EP2294066A1///264-EP2295433A2///264-EP2298755A1///264-EP2298767A1///264-EP2298770A1///264-EP2298774A1///264-EP2301536A1///264-EP2301538A1///264-EP2301921A1///264-EP2301923A1///264-EP2301925A1///264-EP2301926A1///264-EP2301932A1///264-EP2302003A1///264-EP2305219A1///264-EP2305250A1///264-EP2305640A2///264-EP2305642A2///264-EP2305643A1///264-EP2305651A1///264-EP2305662A1///264-EP2305695A2///264-EP2305696A2///264-EP2305697A2///264-EP2305698A2///264-EP2305769A2///264-EP2308492A1///264-EP2308510A1///264-EP2308562A2///264-EP2308833A2///264-EP2308840A1///264-EP2308852A1///264-EP2308854A1///264-EP2308867A2///264-EP2308870A2///264-EP2309855A1///264-EP2311455A1///264-EP2311810A1///264-EP2311826A2///264-EP2311830A1///264-EP2311831A1///264-EP2311842A2///264-EP2314575A1///264-EP2314582A1///264-EP2314583A1///264-EP2314587A1///264-EP2315303A1///264-EP2315763A1///264-EP2316452A1///264-EP2316459A1///264-EP2371811A2///264-EP2371812A1///264-EP2372804A1///264-EP2377847A1///264-EP2378585A1///658-EP2281819A1///658-EP2298076A1///658-EP2298077A1///658-EP2301353A1///658-EP2305031A1///658-EP2305034A1///658-EP2305035A1///658-EP2305658A1///B0054///FT-0606545///ST50214470///C02009///25950-EP2269978A2///25950-EP2269985A2///25950-EP2269991A2///25950-EP2284150A2///25950-EP2284151A2///25950-EP2284152A2///25950-EP2284153A2///25950-EP2284155A2///25950-EP2284156A2///25950-EP2284164A2///25950-EP2287140A2///25950-EP2287148A2///25950-EP2287150A2///25950-EP2289871A1///25950-EP2292590A2///25950-EP2295419A2///25950-EP2298732A1///25950-EP2298774A1///25950-EP2301912A2///25950-EP2301913A1///25950-EP2301914A1///25950-EP2301916A2///25950-EP2301918A1///25950-EP2301921A1///25950-EP2301926A1///25950-EP2305637A2///25950-EP2308832A1///25950-EP2308863A1///25950-EP2308875A1///25950-EP2309855A1///25950-EP2311796A1///25950-EP2311797A1///25950-EP2311798A1///25950-EP2311799A1///25950-EP2314558A1///25950-EP2371811A2///134823-EP2287165A2///134823-EP2287166A2///134823-EP2292612A2///134823-EP2292620A2///5-23-06-00196 (Beilstein Handbook Reference)///I01-1189///W-105914///InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9///25463-25-6///79351-71-6",null,46001,"CHEBI:41275","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41275","The 1H-tautomer of benzimidazole.","C7H6N2",{"$nulls":3},"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","HYZJCKYKOHLVJF-UHFFFAOYSA-N",null,"C02009","http://www.genome.jp/dbget-bin/www_bget?C02009",null,null,"BENZIMIDAZOLE",118.053098192,"BENZIMIDAZOLE","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","HYZJCKYKOHLVJF-UHFFFAOYSA-N","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","HYZJCKYKOHLVJF-UHFFFAOYSA-N",0,1,0,5798,"http://pubchem.ncbi.nlm.nih.gov/compound/5798","chebi///wikidata///metacyc","BENZIMIDAZOLE///1H-Benzimidazole///51-17-2///1,3-Benzodiazole///1H-Benzo[d]imidazole///o-Benzimidazole///3-Azaindole///Benziminazole///Benzoimidazole///Benzoglyoxaline///Azindole///1,3-Diazaindene///1H-Benzoimidazole///Benzimidazol///N,N'-Methenyl-o-phenylenediamine///NSC 759///BZI///CHEBI:41275///1H-1,3-benzodiazole///UNII-E24GX49LD8///CCRIS 5967///HSDB 2797///HYZJCKYKOHLVJF-UHFFFAOYSA-N///EINECS 200-081-4///F3366-5347///BRN 0109682///AI3-03737///DSSTox_CID_4573///DSSTox_RID_77454///DSSTox_GSID_24573///CAS-51-17-2///116421-27-3///Benzoimidazol///benz-imidazole///Hbzim///Hbim///1H-benzimidazol///4dsu///IH-benzo[d]imidazole///PubChem11074///1H-Benzimidazole 98%///ACMC-209ks6///Epitope ID:140095///AC1L1L5T///AC1Q4W1I///SCHEMBL6009///SCHEMBL6010///WLN: T56 BM DNJ///KSC270M3P///MLS001066336///194123_ALDRICH///BDBM7939///CHEMBL306226///E24GX49LD8///NSC759///SCHEMBL5197771///12250_FLUKA///CTK1H0637///NSC-759///HMS2233D03///HMS3370L16///ZINC331902///Tox21_202107///Tox21_303321///ANW-31204///BBL007563///HTS027706///LS-151///SBB004294///STK397462///ZINC00331902///AKOS000119163///AM81999///DB02962///MCULE-8167283494///PS-5765///RP19306///NCGC00091255-01///NCGC00091255-02///NCGC00257173-01///NCGC00259656-01///AJ-19492///AK109037///AN-41591///HE017379///KB-47575///M020///PL039276///SMR000471839///ZB010617///AB1003114///DB-002016///ST2415489///TR-018244///264-EP2269999A1///264-EP2270006A1///264-EP2270010A1///264-EP2270505A1///264-EP2271628A1///264-EP2272517A1///264-EP2272825A2///264-EP2272828A1///264-EP2272832A1///264-EP2274983A1///264-EP2275102A1///264-EP2275105A1///264-EP2275409A1///264-EP2275412A1///264-EP2277858A1///264-EP2280000A1///264-EP2280009A1///264-EP2281563A1///264-EP2281815A1///264-EP2281818A1///264-EP2281819A1///264-EP2281824A1///264-EP2284157A1///264-EP2284920A1///264-EP2287155A1///264-EP2289876A1///264-EP2292586A2///264-EP2292592A1///264-EP2292593A2///264-EP2292611A1///264-EP2292612A2///264-EP2294066A1///264-EP2295433A2///264-EP2298755A1///264-EP2298767A1///264-EP2298770A1///264-EP2298774A1///264-EP2301536A1///264-EP2301538A1///264-EP2301921A1///264-EP2301923A1///264-EP2301925A1///264-EP2301926A1///264-EP2301932A1///264-EP2302003A1///264-EP2305219A1///264-EP2305250A1///264-EP2305640A2///264-EP2305642A2///264-EP2305643A1///264-EP2305651A1///264-EP2305662A1///264-EP2305695A2///264-EP2305696A2///264-EP2305697A2///264-EP2305698A2///264-EP2305769A2///264-EP2308492A1///264-EP2308510A1///264-EP2308562A2///264-EP2308833A2///264-EP2308840A1///264-EP2308852A1///264-EP2308854A1///264-EP2308867A2///264-EP2308870A2///264-EP2309855A1///264-EP2311455A1///264-EP2311810A1///264-EP2311826A2///264-EP2311830A1///264-EP2311831A1///264-EP2311842A2///264-EP2314575A1///264-EP2314582A1///264-EP2314583A1///264-EP2314587A1///264-EP2315303A1///264-EP2315763A1///264-EP2316452A1///264-EP2316459A1///264-EP2371811A2///264-EP2371812A1///264-EP2372804A1///264-EP2377847A1///264-EP2378585A1///658-EP2281819A1///658-EP2298076A1///658-EP2298077A1///658-EP2301353A1///658-EP2305031A1///658-EP2305034A1///658-EP2305035A1///658-EP2305658A1///B0054///FT-0606545///ST50214470///C02009///25950-EP2269978A2///25950-EP2269985A2///25950-EP2269991A2///25950-EP2284150A2///25950-EP2284151A2///25950-EP2284152A2///25950-EP2284153A2///25950-EP2284155A2///25950-EP2284156A2///25950-EP2284164A2///25950-EP2287140A2///25950-EP2287148A2///25950-EP2287150A2///25950-EP2289871A1///25950-EP2292590A2///25950-EP2295419A2///25950-EP2298732A1///25950-EP2298774A1///25950-EP2301912A2///25950-EP2301913A1///25950-EP2301914A1///25950-EP2301916A2///25950-EP2301918A1///25950-EP2301921A1///25950-EP2301926A1///25950-EP2305637A2///25950-EP2308832A1///25950-EP2308863A1///25950-EP2308875A1///25950-EP2309855A1///25950-EP2311796A1///25950-EP2311797A1///25950-EP2311798A1///25950-EP2311799A1///25950-EP2314558A1///25950-EP2371811A2///134823-EP2287165A2///134823-EP2287166A2///134823-EP2292612A2///134823-EP2292620A2///5-23-06-00196 (Beilstein Handbook Reference)///I01-1189///W-105914///InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9///25463-25-6///79351-71-6",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
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-2.01510150677, 0.00054857990946]",0.000584546722371,"YIQPUJZXAGQSKG-VKHMYHEASA-N",147757,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C3H6ClNO2",{"$nulls":3},"InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/t3-/m0/s1","YIQPUJZXAGQSKG-VKHMYHEASA-N",{"$nulls":5},"CPD0-1475",123.008706112,"2-chloro-L-alanine","InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)","YIQPUJZXAGQSKG-UHFFFAOYSA-N","InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/t3-/m0/s1","YIQPUJZXAGQSKG-VKHMYHEASA-N",0,1,0,45086566,"http://pubchem.ncbi.nlm.nih.gov/compound/45086566","metacyc","2-chloro-L-alanine///Alanine, 2-chloro-///89167-65-7///Alanine,2-chloro-///SCHEMBL8642070///CTK3E6822///YIQPUJZXAGQSKG-VKHMYHEASA-N///ZINC39072735",null,147757,"CHEBI:36810","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810","A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.","C3H6ClNO2",{"$nulls":3},"InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/t3-/m0/s1","YIQPUJZXAGQSKG-VKHMYHEASA-N",{"$nulls":5},"CPD0-1475",123.008706112,"2-chloro-L-alanine","InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)","YIQPUJZXAGQSKG-UHFFFAOYSA-N","InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/t3-/m0/s1","YIQPUJZXAGQSKG-VKHMYHEASA-N",0,1,0,45086566,"http://pubchem.ncbi.nlm.nih.gov/compound/45086566","metacyc","2-chloro-L-alanine///Alanine, 2-chloro-///89167-65-7///Alanine,2-chloro-///SCHEMBL8642070///CTK3E6822///YIQPUJZXAGQSKG-VKHMYHEASA-N///ZINC39072735",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
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Used as indicator of biotin deficiency.///A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid.","C5H10O3","HMDB00754","http://www.hmdb.ca/metabolites/HMDB00754",null,"InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)","AXFYFNCPONWUHW-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050396","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050396","CPD-14642",118.06299418,"beta-Hydroxyisovaleric acid","InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)","AXFYFNCPONWUHW-UHFFFAOYSA-N","InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)","AXFYFNCPONWUHW-UHFFFAOYSA-N",0,1,0,69362,"http://pubchem.ncbi.nlm.nih.gov/compound/69362","lipidmaps///wikidata///metacyc///chebi///hmdb","beta-Hydroxyisovaleric acid///3-Hydroxy-3-methylbutanoic acid///625-08-1///3-Hydroxyisovaleric acid///3-Hydroxy-3-methylbutyric acid///3-hydroxy-3-methyl-butanoic acid///3-OH-isovaleric acid///3-hydroxy-isovaleric acid///Hmb-d6///B-hydroxyisovaleric acid///3-hydroxy-3-methyl-Butyric acid///beta-hydroxy-beta-methylbutyric acid///3-hydroxy-3-methyl-Butanoate///B-hydroxy-b-methylbutyric acid///C5H10O3///AXFYFNCPONWUHW-UHFFFAOYSA-N///SBB053604///3-Hydroxy-3-Methyl butanoic Acid///PubChem6288///AC1Q5VCY///AC1L2BP5///SCHEMBL95499///.beta.-Hydroxyisovaleric acid///55453_ALDRICH///Beta-(Hydroxyisovaleric Acid)///.beta.-Hydroxy-isovaleric acid///3-methyl-3-hydroxybutyric acid///ACMC-1B512///UNII-3F752311CD///3-hydroxy-3-methyl butyric acid///55453_FLUKA///CHEBI:37084///CTK7J1899///HMDB00754///3-methyl-3-oxidanyl-butanoic acid///ZINC395642///Butanoic acid,3-hydroxy-3-methyl-///Beta-Hydroxy beta-methylbutyric acid///Butyric acid, 3-hydroxy-3-methyl-///6908AE///ANW-34237///Butanoic acid, 3-hydroxy-3-methyl-///LMFA01050396///MFCD00059081///AKOS005254540///3F752311CD///MCULE-3649642958///AK187978///AN-46815///KB-47963///OR036702///SC-47930///AB0162333///TC-122982///TL8004167///FT-0692252///C20827///Y-9574///A833816",null,6508,"CHEBI:37084///CHEBI:82957","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37084///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82957","A 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency.///A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid.","C5H10O3","HMDB00754","http://www.hmdb.ca/metabolites/HMDB00754",null,"InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)","AXFYFNCPONWUHW-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050396","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050396","CPD-14642",118.06299418,"beta-Hydroxyisovaleric acid","InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)","AXFYFNCPONWUHW-UHFFFAOYSA-N","InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)","AXFYFNCPONWUHW-UHFFFAOYSA-N",0,1,0,69362,"http://pubchem.ncbi.nlm.nih.gov/compound/69362","lipidmaps///wikidata///metacyc///chebi///hmdb","beta-Hydroxyisovaleric acid///3-Hydroxy-3-methylbutanoic acid///625-08-1///3-Hydroxyisovaleric acid///3-Hydroxy-3-methylbutyric acid///3-hydroxy-3-methyl-butanoic acid///3-OH-isovaleric acid///3-hydroxy-isovaleric acid///Hmb-d6///B-hydroxyisovaleric acid///3-hydroxy-3-methyl-Butyric acid///beta-hydroxy-beta-methylbutyric acid///3-hydroxy-3-methyl-Butanoate///B-hydroxy-b-methylbutyric acid///C5H10O3///AXFYFNCPONWUHW-UHFFFAOYSA-N///SBB053604///3-Hydroxy-3-Methyl butanoic Acid///PubChem6288///AC1Q5VCY///AC1L2BP5///SCHEMBL95499///.beta.-Hydroxyisovaleric acid///55453_ALDRICH///Beta-(Hydroxyisovaleric Acid)///.beta.-Hydroxy-isovaleric acid///3-methyl-3-hydroxybutyric acid///ACMC-1B512///UNII-3F752311CD///3-hydroxy-3-methyl butyric acid///55453_FLUKA///CHEBI:37084///CTK7J1899///HMDB00754///3-methyl-3-oxidanyl-butanoic acid///ZINC395642///Butanoic acid,3-hydroxy-3-methyl-///Beta-Hydroxy beta-methylbutyric acid///Butyric acid, 3-hydroxy-3-methyl-///6908AE///ANW-34237///Butanoic acid, 3-hydroxy-3-methyl-///LMFA01050396///MFCD00059081///AKOS005254540///3F752311CD///MCULE-3649642958///AK187978///AN-46815///KB-47963///OR036702///SC-47930///AB0162333///TC-122982///TL8004167///FT-0692252///C20827///Y-9574///A833816",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
[141,3.7796956,2940601.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.075668334960938, 1402.8023681640625), (55.055152893066406, 7292.1904296875), (56.965816497802734, 32649.505859375), (57.935710906982422, 10636.88671875), (58.961750030517578, 9025.240234375), (59.931186676025391, 7447.4248046875), (67.93572998046875, 9738.796875), (70.065841674804688, 2058.005859375), (72.081695556640625, 163544.171875), (72.638511657714844, 1575.531494140625), (72.938018798828125, 3264.8935546875), (81.034202575683594, 1723.3270263671875), (82.0145263671875, 2689.156494140625), (83.521820068359375, 2487.316162109375), (86.024803161621094, 2720.789794921875), (90.529777526855469, 3176.472900390625), (90.948562622070312, 3253.703125), (92.527168273925781, 34072.77734375), (95.029823303222656, 52450.73046875), (95.086296081542969, 7134.037109375), (95.530349731445312, 10379.4072265625), (97.519416809082031, 2203.42724609375), (98.962158203125, 2495.30419921875), (98.984687805175781, 2536.736328125), (100.02532958984375, 26469.814453125), (100.95742797851562, 1832.135986328125), (104.03502655029297, 229809.125), (104.53598022460938, 41065.58203125), (105.03367614746094, 11897.2802734375), (106.53789520263672, 2254.397216796875), (109.02720642089844, 8525.29296875), (113.04013824462891, 2396.96533203125), (113.10800170898438, 18922.650390625), (113.96415710449219, 4180.14990234375), (114.95675659179688, 2451.30126953125), (115.01181030273438, 4108.19384765625), (115.54285430908203, 8518.5439453125), (116.97247314453125, 49422.34375), (118.03228759765625, 323065.5625), (118.53327178955078, 63544.7265625), (118.96788024902344, 43049.3203125), (119.03098297119141, 16816.25), (119.95166015625, 2379.660888671875), (120.76158905029297, 1848.672119140625), (122.05962371826172, 1714.1490478515625), (127.03749084472656, 168175.953125), (127.53849792480469, 36606.640625), (128.03630065917969, 11735.6259765625), (128.95196533203125, 2600.00830078125), (129.54017639160156, 35325.08984375), (130.0413818359375, 4079.9697265625), (131.97514343261719, 3013.24072265625), (135.03192138671875, 14599.4189453125), (135.97406005859375, 1976.1524658203125), (136.04156494140625, 2118.01904296875), (138.393310546875, 2315.3720703125), (138.54527282714844, 3442.042724609375), (139.98812866210938, 9472.677734375), (140.07101440429688, 3019.9853515625), (140.95162963867188, 17380.455078125), (141.01853942871094, 10182.54296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WPFZLGOGWVNEID-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0106108750071,"WPFZLGOGWVNEID-UHFFFAOYSA-N",173035,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":5},"4-METHYLRESORCINOL",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,173035,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":5},"4-METHYLRESORCINOL",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,10333,"http://pubchem.ncbi.nlm.nih.gov/compound/10333","metacyc","4-methylbenzene-1,3-diol///4-METHYLRESORCINOL///496-73-1///2,4-Dihydroxytoluene///2,4-Toluenediol///2,4-Dihydroxyphenylmethane///1,3-Benzenediol, 4-methyl-///4-Methyl-1,3-benzenediol///1,3-Dihydroxy-4-methylbenzene///ACMC-1AJER///AC1L1UZB///AC1Q79ZI///SCHEMBL63180///1,3-Benzenediol,4-methyl-///ghl.PD_Mitscher_leg0.301///657581_ALDRICH///CTK4J1516///FNYDIAAMUCQQDE-UHFFFAOYSA-N///ZINC4530928///EINECS 207-827-8///ANW-45987///AR-1G3565///ZINC04530928///AKOS015890686///AS06296///CM10187///CS20391///MCULE-2408715752///QC-4137///AJ-51567///AK-81912///CJ-12138///OR000496///OR120383///DB-006876///KB-193371///ST2418484///TX-017073///4CH-014321///FT-0081018///FT-0632229///ST45021901///ST50819613///W6520///Q-7583///I01-7108///102193-18-0",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
[141,3.7796956,2940601.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.075668334960938, 1402.8023681640625), (55.055152893066406, 7292.1904296875), (56.965816497802734, 32649.505859375), (57.935710906982422, 10636.88671875), (58.961750030517578, 9025.240234375), (59.931186676025391, 7447.4248046875), (67.93572998046875, 9738.796875), (70.065841674804688, 2058.005859375), (72.081695556640625, 163544.171875), (72.638511657714844, 1575.531494140625), (72.938018798828125, 3264.8935546875), (81.034202575683594, 1723.3270263671875), (82.0145263671875, 2689.156494140625), (83.521820068359375, 2487.316162109375), (86.024803161621094, 2720.789794921875), (90.529777526855469, 3176.472900390625), (90.948562622070312, 3253.703125), (92.527168273925781, 34072.77734375), (95.029823303222656, 52450.73046875), (95.086296081542969, 7134.037109375), (95.530349731445312, 10379.4072265625), (97.519416809082031, 2203.42724609375), (98.962158203125, 2495.30419921875), (98.984687805175781, 2536.736328125), (100.02532958984375, 26469.814453125), (100.95742797851562, 1832.135986328125), (104.03502655029297, 229809.125), (104.53598022460938, 41065.58203125), (105.03367614746094, 11897.2802734375), (106.53789520263672, 2254.397216796875), (109.02720642089844, 8525.29296875), (113.04013824462891, 2396.96533203125), (113.10800170898438, 18922.650390625), (113.96415710449219, 4180.14990234375), (114.95675659179688, 2451.30126953125), (115.01181030273438, 4108.19384765625), (115.54285430908203, 8518.5439453125), (116.97247314453125, 49422.34375), (118.03228759765625, 323065.5625), (118.53327178955078, 63544.7265625), (118.96788024902344, 43049.3203125), (119.03098297119141, 16816.25), (119.95166015625, 2379.660888671875), (120.76158905029297, 1848.672119140625), (122.05962371826172, 1714.1490478515625), (127.03749084472656, 168175.953125), (127.53849792480469, 36606.640625), (128.03630065917969, 11735.6259765625), (128.95196533203125, 2600.00830078125), (129.54017639160156, 35325.08984375), (130.0413818359375, 4079.9697265625), (131.97514343261719, 3013.24072265625), (135.03192138671875, 14599.4189453125), (135.97406005859375, 1976.1524658203125), (136.04156494140625, 2118.01904296875), (138.393310546875, 2315.3720703125), (138.54527282714844, 3442.042724609375), (139.98812866210938, 9472.677734375), (140.07101440429688, 3019.9853515625), (140.95162963867188, 17380.455078125), (141.01853942871094, 10182.54296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASBJGPTTYPEMLP-UWTATZPHSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000400541951578,"ASBJGPTTYPEMLP-UWTATZPHSA-N",5087,"CHEBI:17092///CHEBI:58132","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17092///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58132","Zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3","C3H6ClNO2",{"$nulls":3},"InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1","ASBJGPTTYPEMLP-UWTATZPHSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781","3-CHLORO-D-ALANINE",123.008706112,"(S)-2-Amino-3-chloropropanoic acid","InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)","ASBJGPTTYPEMLP-UHFFFAOYSA-N","InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1","ASBJGPTTYPEMLP-UWTATZPHSA-N",0,1,0,439771,"http://pubchem.ncbi.nlm.nih.gov/compound/439771","chebi///metacyc","(S)-2-Amino-3-chloropropanoic acid///3-chloro-D-alanine///39217-38-4///CHEBI:17092///(2S)-2-Amino-3-chloropropanoic acid///D-Alanine, 3-chloro-///.beta.-CDA///(S)-3-chloroalanine///beta-Chloro-D-alanine///C2N///Lopac-C-9033///SCHEMBL896870///AC1L980E///CHEMBL295666///CTK1C6529///ASBJGPTTYPEMLP-UWTATZPHSA-N///ZINC1529479///5119AB///AKOS006283078///(2S)-2-amino-3-chloro-propanoic acid///NCGC00015282-01///AJ-26603///AK122809///AM009793///KB-211130///ST2402779///C02634",null,5087,"CHEBI:17092///CHEBI:58132","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17092///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58132","Zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3","C3H6ClNO2",{"$nulls":3},"InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1","ASBJGPTTYPEMLP-UWTATZPHSA-N",{"$nulls":3},"LMFA01030781","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030781","3-CHLORO-D-ALANINE",123.008706112,"(S)-2-Amino-3-chloropropanoic acid","InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)","ASBJGPTTYPEMLP-UHFFFAOYSA-N","InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1","ASBJGPTTYPEMLP-UWTATZPHSA-N",0,1,0,439771,"http://pubchem.ncbi.nlm.nih.gov/compound/439771","chebi///metacyc","(S)-2-Amino-3-chloropropanoic acid///3-chloro-D-alanine///39217-38-4///CHEBI:17092///(2S)-2-Amino-3-chloropropanoic acid///D-Alanine, 3-chloro-///.beta.-CDA///(S)-3-chloroalanine///beta-Chloro-D-alanine///C2N///Lopac-C-9033///SCHEMBL896870///AC1L980E///CHEMBL295666///CTK1C6529///ASBJGPTTYPEMLP-UWTATZPHSA-N///ZINC1529479///5119AB///AKOS006283078///(2S)-2-amino-3-chloro-propanoic acid///NCGC00015282-01///AJ-26603///AK122809///AM009793///KB-211130///ST2402779///C02634",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
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It has been isolated from Arcangelisia gusanlung.","C5H10O3","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1","JRHWHSJDIILJAT-SCSAIBSYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"CPD-12252",118.06299418,"24809-83-4","InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","JRHWHSJDIILJAT-UHFFFAOYSA-N","InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1","JRHWHSJDIILJAT-SCSAIBSYSA-N",0,1,0,6950705,"http://pubchem.ncbi.nlm.nih.gov/compound/6950705","metacyc","24809-83-4///d-2-hydroxyvaleric acid///AC1OCU83///SCHEMBL991839///(2R)-2-hydroxypentanoic acid///ZINC394028///Pentanoic acid, 2-hydroxy-, (2R)-",null,57102,"CHEBI:67410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67410","A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.","C5H10O3","HMDB11724","http://www.hmdb.ca/metabolites/HMDB11724",null,"InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1","JRHWHSJDIILJAT-SCSAIBSYSA-N",null,"C17467","http://www.genome.jp/dbget-bin/www_bget?C17467",null,null,"CPD-12252",118.06299418,"24809-83-4","InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","JRHWHSJDIILJAT-UHFFFAOYSA-N","InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1","JRHWHSJDIILJAT-SCSAIBSYSA-N",0,1,0,6950705,"http://pubchem.ncbi.nlm.nih.gov/compound/6950705","metacyc","24809-83-4///d-2-hydroxyvaleric acid///AC1OCU83///SCHEMBL991839///(2R)-2-hydroxypentanoic acid///ZINC394028///Pentanoic acid, 2-hydroxy-, (2R)-",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055271148681641, 4654.24462890625), (55.23004150390625, 2830.79638671875), (55.946559906005859, 2892.61669921875), (56.943290710449219, 12952.2529296875), (56.965774536132812, 26625.9765625), (57.935867309570312, 70853.1328125), (58.943595886230469, 3270.670654296875), (58.961734771728516, 11641.08984375), (59.522563934326172, 3133.533935546875), (59.931316375732422, 51323.640625), (65.039619445800781, 13445.458984375), (67.935859680175781, 36439.41015625), (67.97265625, 2797.222900390625), (71.877700805664062, 2853.822998046875), (72.081748962402344, 121488.4453125), (72.085624694824219, 5833.66064453125), (72.938102722167969, 22509.310546875), (74.097846984863281, 3010.223876953125), (74.516921997070312, 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(141.01841735839844, 2918.02197265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UWZQTYQYHJLIRS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00513970260431,"UWZQTYQYHJLIRS-UHFFFAOYSA-N",124963,{"$nulls":3},"C6H8N2S","HMDB40061","http://www.hmdb.ca/metabolites/HMDB40061",null,"InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-6-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",0,1,0,520398,"http://pubchem.ncbi.nlm.nih.gov/compound/520398","hmdb","2-Methyl-6-(methylthio)pyrazine///2-Methylthio-6-methylpyrazine///2884-13-1///Pyrazine, 2-methyl-6-(methylthio)-///UNII-9821YQG3NE///2-Methyl-6-(methylsulfanyl)pyrazine///AC1LAU82///9821YQG3NE///CHEMBL327251///Jsp005504///CTK4G2255///2-methyl-6-methylsulfanylpyrazine///UWZQTYQYHJLIRS-UHFFFAOYSA-N///2-Methyl-6-methylsulfanyl-pyrazine///Pyrazine,2-methyl-6-(methylthio)-///ZINC26672172///AKOS006271813///2-Methyl-6-(methylsulfanyl)pyrazine #///FEMA no. 3208, 6-(methylthio)-///AJ-82619///AK113459///HE030840///KB-231617///UNII-OTV9F5B18P component 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6-(methylthio)-///AJ-82619///AK113459///HE030840///KB-231617///UNII-OTV9F5B18P component UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
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12558.3583984375), (111.04484558105469, 2403.221923828125), (113.02390289306641, 2907.276123046875), (113.04007720947266, 10131.0009765625), (113.10796356201172, 4752.12890625), (113.96435546875, 3870.57763671875), (115.01191711425781, 26014.62109375), (115.54262542724609, 18335.0625), (116.04329681396484, 2672.96875), (116.97250366210938, 68053.921875), (118.03230285644531, 354621.625), (118.53328704833984, 69038.234375), (118.94387817382812, 2701.60107421875), (118.96790313720703, 44282.03125), (119.03078460693359, 20724.384765625), (127.03751373291016, 174851.234375), (127.53849792480469, 38139.24609375), (128.03619384765625, 8737.0390625), (128.98300170898438, 1747.3526611328125), (129.54026794433594, 35882.8515625), (130.04153442382812, 4906.20703125), (133.02214050292969, 7218.2177734375), (135.03181457519531, 100777.546875), (136.03515625, 3613.95068359375), (138.54591369628906, 2960.731201171875), (139.98800659179688, 3738.68896484375), (140.95158386230469, 12842.8330078125), (141.01841735839844, 2918.02197265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOFDXZJSDVCYAS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",7.18025139091E-3,"LOFDXZJSDVCYAS-UHFFFAOYSA-N",69351,{"$nulls":3},"C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,69351,{"$nulls":3},"C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
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acid///CHEBI:46415///D-alpha-Hydroxyisovaleric acid///(R)-2-Hydroxy-3-methylbutyric acid///SBB053572///VAD///AC1NRDGY///D-HIV///UNII-IDC1ORH8V7///IDC1ORH8V7///L-a-Hydroxyisovaleric acid///D-|A-Hydroxyisovaleric acid///(R)-2-hydroxyisovaleric acid///55452_ALDRICH///SCHEMBL426205///CHEMBL1162481///55452_FLUKA///CTK4D4885///NGEWQZIDQIYUNV-SCSAIBSYSA-N///ZINC389854///CS-B0167///BDBM50412186///WTI-10749///(R)-2-hydroxy-3-methyl-butyric acid///AKOS006377804///(2R)-2-hydroxy-3-methyl-butanoic acid///AJ-20979///AK105142///KB-63188///OR231312///SC-01716///AB0011358///Butanoic acid,2-hydroxy-3-methyl-, (2S)-///Butanoic acid, 2-hydroxy-3-methyl-, (2R)-///9435-EP2308872A1///9435-EP2316829A1///B-7464///82646-EP2298758A1///82646-EP2298759A1///82646-EP2305664A1///82646-EP2305675A1///I14-36885",null,80355,"CHEBI:46415","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46415","The D-enantiomer of 2-hydroxy-3-methylbutyric acid.","C5H10O3",{"$nulls":3},"InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1","NGEWQZIDQIYUNV-SCSAIBSYSA-N",{"$nulls":6},118.06299418,"(R)-2-hydroxy-3-methylbutanoic acid","InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)","NGEWQZIDQIYUNV-UHFFFAOYSA-N","InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1","NGEWQZIDQIYUNV-SCSAIBSYSA-N",0,1,0,5289545,"http://pubchem.ncbi.nlm.nih.gov/compound/5289545","chebi","(R)-2-hydroxy-3-methylbutanoic acid///DEAMINOHYDROXYVALINE///17407-56-6///(2R)-2-hydroxy-3-methylbutanoic acid///CHEBI:46415///D-alpha-Hydroxyisovaleric acid///(R)-2-Hydroxy-3-methylbutyric acid///SBB053572///VAD///AC1NRDGY///D-HIV///UNII-IDC1ORH8V7///IDC1ORH8V7///L-a-Hydroxyisovaleric acid///D-|A-Hydroxyisovaleric acid///(R)-2-hydroxyisovaleric acid///55452_ALDRICH///SCHEMBL426205///CHEMBL1162481///55452_FLUKA///CTK4D4885///NGEWQZIDQIYUNV-SCSAIBSYSA-N///ZINC389854///CS-B0167///BDBM50412186///WTI-10749///(R)-2-hydroxy-3-methyl-butyric acid///AKOS006377804///(2R)-2-hydroxy-3-methyl-butanoic acid///AJ-20979///AK105142///KB-63188///OR231312///SC-01716///AB0011358///Butanoic acid,2-hydroxy-3-methyl-, (2S)-///Butanoic acid, 2-hydroxy-3-methyl-, (2R)-///9435-EP2308872A1///9435-EP2316829A1///B-7464///82646-EP2298758A1///82646-EP2298759A1///82646-EP2305664A1///82646-EP2305675A1///I14-36885",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
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acid","InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)","PHOJOSOUIAQEDH-UHFFFAOYSA-N","InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)","PHOJOSOUIAQEDH-UHFFFAOYSA-N",0,1,0,25945,"http://pubchem.ncbi.nlm.nih.gov/compound/25945","chebi///lipidmaps///metacyc///hmdb","5-Hydroxyvaleric acid///5-HYDROXYPENTANOIC ACID///5-hydroxy-pentanoic acid///13392-69-3///5-hydroxy valeric acid///5-Hydroxypentanoate///delta-Hydroxypentanoic acid///delta-hydroxyvaleric acid///delta-hydrox yvaleric acid///Pentanoic acid,5-hydroxy-///CHEBI:45564///delta-Hydroxypentanoate///Omega-hydroxypentanoate///5-Hydroxy-pentansaeure///5-Hydroxy-valeriansaeure///omega-hydroxyvaleric acid///AC1Q7COS///4-Oxy-butan-carbonsaeure///omega-hydroxypentanoic acid///Valeric acid, 5-hydroxy-///Pentanoic acid, 5-hydroxy-///SCHEMBL28742///AC1L1A39///CHEMBL1205948///CTK4B8880///1w31///ZINC1529525///LMFA01050010///PDSP1_000343///PDSP2_000341///AKOS009345410///DB04781///AJ-26614///AK198817///LP062579///KB-269942///EN300-64758///C02804",null,93598,"CHEBI:45564///CHEBI:16230","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45564///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16230","A hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid.///An omega-hydroxy fatty acid consisting of pentanoic acid carrying a hydroxy group at C-5.","C5H10O3","HMDB61927","http://www.hmdb.ca/metabolites/HMDB61927",null,"InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)","PHOJOSOUIAQEDH-UHFFFAOYSA-N",null,"C02804","http://www.genome.jp/dbget-bin/www_bget?C02804","LMFA01050010","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050010","5-HYDROXYPENTANOATE",118.06299418,"5-Hydroxyvaleric acid","InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)","PHOJOSOUIAQEDH-UHFFFAOYSA-N","InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)","PHOJOSOUIAQEDH-UHFFFAOYSA-N",0,1,0,25945,"http://pubchem.ncbi.nlm.nih.gov/compound/25945","chebi///lipidmaps///metacyc///hmdb","5-Hydroxyvaleric acid///5-HYDROXYPENTANOIC ACID///5-hydroxy-pentanoic acid///13392-69-3///5-hydroxy valeric acid///5-Hydroxypentanoate///delta-Hydroxypentanoic acid///delta-hydroxyvaleric acid///delta-hydrox yvaleric acid///Pentanoic acid,5-hydroxy-///CHEBI:45564///delta-Hydroxypentanoate///Omega-hydroxypentanoate///5-Hydroxy-pentansaeure///5-Hydroxy-valeriansaeure///omega-hydroxyvaleric acid///AC1Q7COS///4-Oxy-butan-carbonsaeure///omega-hydroxypentanoic acid///Valeric acid, 5-hydroxy-///Pentanoic acid, 5-hydroxy-///SCHEMBL28742///AC1L1A39///CHEMBL1205948///CTK4B8880///1w31///ZINC1529525///LMFA01050010///PDSP1_000343///PDSP2_000341///AKOS009345410///DB04781///AJ-26614///AK198817///LP062579///KB-269942///EN300-64758///C02804",null,3659,"D","GenotypeAN2",-772431.015375,170994.808195,-4.51727759181,0.00629861793998,"141.1023@11.09",0.090963671271,11.09]
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Azoic Red 83///NCI-C02982///p-Kresidin [Czech]///m-Amino-p-cresol, methyl ester///NSC 406904///2-methoxy-5-methyl-aniline///CCRIS 183///2-Amino-p-cresol methyl ether///CHEBI:82307///HSDB 4107///NSC6162///WXWCDTXEKCVRRO-UHFFFAOYSA-N///3-Amino-para-cresol, methyl ether///EINECS 204-419-1///meta-Amino-para-cresol, methyl ether///SBB040483///BRN 0637071///DSSTox_CID_350///DSSTox_RID_75531///DSSTox_GSID_20350///WLN: ZR C1 FO1///2-methoxy-5-methylphenylamine///CAS-120-71-8///para cresidine///2-amino -4-methylanisole///5-methyl-2-methoxyaniline///AC1L1R0M///AC1Q45MF///AC1Q49JL///AC1Q53AF",null,4330,"D","GenotypeAN2",-879318.966083,152153.753509,-5.77914738088,0.00218205265068,"155.1180@11.09",0.0449648849714,11.09]
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The parent of the phenylethanolamine class.","C8H11NO","HMDB01065","http://www.hmdb.ca/metabolites/HMDB01065",null,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",null,"C02735","http://www.genome.jp/dbget-bin/www_bget?C02735",null,null,"PHENYLETHANOLAMINE",137.084063972,"2-Amino-1-phenylethanol","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",0,1,0,1000,"http://pubchem.ncbi.nlm.nih.gov/compound/1000","chebi///msmls///wikidata///metacyc///hmdb","2-Amino-1-phenylethanol///phenylethanolamine///7568-93-6///2-Hydroxy-2-phenylethylamine///Bisnorephedrine///Phenethanolamine///beta-Hydroxyphenethylamine///2-Phenyl-2-hydroxyethylamine///alpha-(Aminomethyl)benzyl alcohol///beta-Phenethanolamine///2-Amino-1-phenyl-1-ethanol///2-amino-1-phenylethan-1-ol///Phenylethanolamin///Ethanol, 2-amino-1-phenyl-///beta-Hydroxy-beta-phenylethylamine///.beta.-Phenethanolamine///(RS)-2-Amino-1-phenylethanol///(+-)-Phenylethanolamine///.beta.-Phenylethanolamine///2-Amino-1-phenyl-ethanol///(+-)-alpha-Phenylglycinol///.beta.-Hydroxyphenethylamine///Phenethylamine, beta-hydroxy-///.beta.-Hydroxyphenylethylamine///alpha-Aminomethylbenzyl Alcohol///Benzenemethanol, .alpha.-(aminomethyl)-///Benzeneethanamine, beta-hydroxy-///b-Hydroxyphenethylamine///beta-Phenylethanolamine///Phenethylamine, .beta.-hydroxy-///Benzeneethanamine, .beta.-hydroxy-///NSC 5021///.alpha.-(Aminomethyl)benzyl alcohol///NSC 46837///Benzyl alcohol, alpha-(aminomethyl)-///beta-hydroxy-Phenethylamine///Benzenemethanol, alpha-(aminomethyl)-///Ethylamine, beta-hydroxy-beta-phenyl-///.beta.-Hydroxy-.beta.-phenylethylamine///2-Amino-1-phenylethanol-1///(+-)-alpha-(Aminomethyl)benzenemethanol///Ethylamine, .beta.-hydroxy-.beta.-phenyl-///dl-1-Phenyl-1-oxy-2-amino-aethan [German]///CHEBI:16343///Benzyl alcohol, alpha-(aminomethyl)-, (+-)-///ULSIYEODSMZIPX-UHFFFAOYSA-N///DL-beta-HYDROXYPHENETHYLAMINE///beta-hydroxy-beta-phenyl-Ethylamine///EINECS 231-469-1///dl-beta-Phenyl-beta-hydroxyethylamine",null,122235,"CHEBI:57741///CHEBI:16343","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57741///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16343","An  ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3.///The simplest member of the class of  phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class.","C8H11NO","HMDB01065","http://www.hmdb.ca/metabolites/HMDB01065",null,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",null,"C02735","http://www.genome.jp/dbget-bin/www_bget?C02735",null,null,"PHENYLETHANOLAMINE",137.084063972,"2-Amino-1-phenylethanol","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",0,1,0,1000,"http://pubchem.ncbi.nlm.nih.gov/compound/1000","chebi///msmls///wikidata///metacyc///hmdb","2-Amino-1-phenylethanol///phenylethanolamine///7568-93-6///2-Hydroxy-2-phenylethylamine///Bisnorephedrine///Phenethanolamine///beta-Hydroxyphenethylamine///2-Phenyl-2-hydroxyethylamine///alpha-(Aminomethyl)benzyl alcohol///beta-Phenethanolamine///2-Amino-1-phenyl-1-ethanol///2-amino-1-phenylethan-1-ol///Phenylethanolamin///Ethanol, 2-amino-1-phenyl-///beta-Hydroxy-beta-phenylethylamine///.beta.-Phenethanolamine///(RS)-2-Amino-1-phenylethanol///(+-)-Phenylethanolamine///.beta.-Phenylethanolamine///2-Amino-1-phenyl-ethanol///(+-)-alpha-Phenylglycinol///.beta.-Hydroxyphenethylamine///Phenethylamine, beta-hydroxy-///.beta.-Hydroxyphenylethylamine///alpha-Aminomethylbenzyl Alcohol///Benzenemethanol, .alpha.-(aminomethyl)-///Benzeneethanamine, beta-hydroxy-///b-Hydroxyphenethylamine///beta-Phenylethanolamine///Phenethylamine, .beta.-hydroxy-///Benzeneethanamine, .beta.-hydroxy-///NSC 5021///.alpha.-(Aminomethyl)benzyl alcohol///NSC 46837///Benzyl alcohol, alpha-(aminomethyl)-///beta-hydroxy-Phenethylamine///Benzenemethanol, alpha-(aminomethyl)-///Ethylamine, beta-hydroxy-beta-phenyl-///.beta.-Hydroxy-.beta.-phenylethylamine///2-Amino-1-phenylethanol-1///(+-)-alpha-(Aminomethyl)benzenemethanol///Ethylamine, .beta.-hydroxy-.beta.-phenyl-///dl-1-Phenyl-1-oxy-2-amino-aethan [German]///CHEBI:16343///Benzyl alcohol, alpha-(aminomethyl)-, (+-)-///ULSIYEODSMZIPX-UHFFFAOYSA-N///DL-beta-HYDROXYPHENETHYLAMINE///beta-hydroxy-beta-phenyl-Ethylamine///EINECS 231-469-1///dl-beta-Phenyl-beta-hydroxyethylamine",null,4330,"D","GenotypeAN2",-879318.966083,152153.753509,-5.77914738088,0.00218205265068,"155.1180@11.09",0.0449648849714,11.09]
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4-(1-aminoethyl)-///4-(aminoethyl)phenol///ST085510///C-01529///PHENOL,4-(1-AMINOETHYL)-///AC1L3WXV///AC1Q7A6E///CHEBI:581///SCHEMBL633374///1-(4-hydroxyphenyl)ethanamine///1-(4-hydroxyphenyl)ethylamine///1-(4-hydroxyphenyl)-ethylamine///CTK8D5079///CDQPLIAKRDYOCB-UHFFFAOYSA-N///1-amino-1-(4-hydroxyphenyl)ethane///AR-1F5562///BBL023035///SBB008453///STL069431///AKOS000264389///AKOS016051753///FR-2083///MCULE-5280444425///AK-58317///OR017313///OR214958///KB-147705///LS-103896///TR-004721///FT-0616465///FT-0654808///C03473///W-6541///AB01320961-02///3B1-001058",null,4330,"D","GenotypeAN2",-879318.966083,152153.753509,-5.77914738088,0.00218205265068,"155.1180@11.09",0.0449648849714,11.09]
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a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,33886,"CHEBI:55545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55545","A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,4330,"D","GenotypeAN2",-879318.966083,152153.753509,-5.77914738088,0.00218205265068,"155.1180@11.09",0.0449648849714,11.09]
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3339.442626953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QARXXMMQVDCYGZ-YCRPNKLZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0273718921568,"QARXXMMQVDCYGZ-YCRPNKLZSA-N",98438,"CHEBI:73236","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73236","A cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to thermal isomerism, which converts humulones to isohumulones via an acyloin-type ring contraction.","C21H30O5",{"$nulls":3},"InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1","QARXXMMQVDCYGZ-YCRPNKLZSA-N",{"$nulls":6},362.20932406,"UNII-J67D7DB79K","InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3","QARXXMMQVDCYGZ-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1","QARXXMMQVDCYGZ-YCRPNKLZSA-N",0,1,0,58473850,"http://pubchem.ncbi.nlm.nih.gov/compound/58473850","chebi","UNII-J67D7DB79K///J67D7DB79K///Isohumulone, cis-///cis-Iso-N-humulone///(-)-cis-Isohumulone///Iso-N-humulone, cis-///Isohumulone, cis-(-)-///SCHEMBL821024///UNII-8K086L4VG6///CHEBI:73236///8K086L4VG6///ZINC2392265///(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one///2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-, (4R,5S)-rel-///2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-, (4S,5R)-///2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4R,5S)-rel///2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4S,5R)-///2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4S-cis)-///3,4-Dihydroxy-4alpha-(4-methyl-1-oxo-3-pentenyl)-5beta-(3-methyl-2-butenyl)-2-isovaleryl-2-cyclopenten-1-one///35928-10-0///860020-69-5",null,98438,"CHEBI:73236","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73236","A cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to thermal isomerism, which converts humulones to isohumulones via an acyloin-type ring contraction.","C21H30O5",{"$nulls":3},"InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1","QARXXMMQVDCYGZ-YCRPNKLZSA-N",{"$nulls":6},362.20932406,"UNII-J67D7DB79K","InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3","QARXXMMQVDCYGZ-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1","QARXXMMQVDCYGZ-YCRPNKLZSA-N",0,1,0,58473850,"http://pubchem.ncbi.nlm.nih.gov/compound/58473850","chebi","UNII-J67D7DB79K///J67D7DB79K///Isohumulone, cis-///cis-Iso-N-humulone///(-)-cis-Isohumulone///Iso-N-humulone, cis-///Isohumulone, cis-(-)-///SCHEMBL821024///UNII-8K086L4VG6///CHEBI:73236///8K086L4VG6///ZINC2392265///(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one///2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-, (4R,5S)-rel-///2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-, (4S,5R)-///2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4R,5S)-rel///2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4S,5R)-///2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4S-cis)-///3,4-Dihydroxy-4alpha-(4-methyl-1-oxo-3-pentenyl)-5beta-(3-methyl-2-butenyl)-2-isovaleryl-2-cyclopenten-1-one///35928-10-0///860020-69-5",null,7803,"D","GenotypeAN2",-404449.679366,115499.687821,-3.50173829036,0.0172523270214,"363.2895@7.72",0.170820286154,7.72]
[363,6.7025921,2210881,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.718723297119141, 1924.4715576171875), (53.365333557128906, 1511.866455078125), (55.738468170166016, 1810.3021240234375), (57.070713043212891, 3496.92431640625), (57.185520172119141, 1920.933349609375), (58.921188354492188, 1705.8997802734375), (63.435150146484375, 1750.3702392578125), (81.070304870605469, 3120.178955078125), (82.158958435058594, 2083.449462890625), (154.94100952148438, 2418.603515625), (166.82728576660156, 2536.239501953125), (172.43659973144531, 2195.6171875), (174.58651733398438, 2388.791748046875), (186.85087585449219, 2224.185546875), (212.9178466796875, 3339.442626953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMFGNMMNUZWCRZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0274377601387,"RMFGNMMNUZWCRZ-UHFFFAOYSA-N",107909,{"$nulls":3},"C21H30O5","HMDB34090","http://www.hmdb.ca/metabolites/HMDB34090",null,"InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,24-26H,8,10-11H2,1-6H3","RMFGNMMNUZWCRZ-UHFFFAOYSA-N",{"$nulls":6},362.20932406,"(R)-Humulone","InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,24-26H,8,10-11H2,1-6H3","RMFGNMMNUZWCRZ-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,24-26H,8,10-11H2,1-6H3","RMFGNMMNUZWCRZ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,107909,{"$nulls":3},"C21H30O5","HMDB34090","http://www.hmdb.ca/metabolites/HMDB34090",null,"InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,24-26H,8,10-11H2,1-6H3","RMFGNMMNUZWCRZ-UHFFFAOYSA-N",{"$nulls":6},362.20932406,"(R)-Humulone","InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,24-26H,8,10-11H2,1-6H3","RMFGNMMNUZWCRZ-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,24-26H,8,10-11H2,1-6H3","RMFGNMMNUZWCRZ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,7803,"D","GenotypeAN2",-404449.679366,115499.687821,-3.50173829036,0.0172523270214,"363.2895@7.72",0.170820286154,7.72]
[363,6.7025921,2210881,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.718723297119141, 1924.4715576171875), (53.365333557128906, 1511.866455078125), (55.738468170166016, 1810.3021240234375), (57.070713043212891, 3496.92431640625), (57.185520172119141, 1920.933349609375), (58.921188354492188, 1705.8997802734375), (63.435150146484375, 1750.3702392578125), (81.070304870605469, 3120.178955078125), (82.158958435058594, 2083.449462890625), (154.94100952148438, 2418.603515625), (166.82728576660156, 2536.239501953125), (172.43659973144531, 2195.6171875), (174.58651733398438, 2388.791748046875), (186.85087585449219, 2224.185546875), (212.9178466796875, 3339.442626953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NLCKAQRYGVHNGD-WCRBZPEASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.2331393347E-3,"NLCKAQRYGVHNGD-WCRBZPEASA-N",81669,"CHEBI:125944","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125944",null,"C22H26N4O",{"$nulls":3},"InChI=1S/C22H26N4O/c27-22(25-18-5-1-2-6-18)26-19-13-24-14-20(26)21(19)16-9-7-15(8-10-16)17-4-3-11-23-12-17/h3-4,7-12,18-21,24H,1-2,5-6,13-14H2,(H,25,27)/t19-,20+,21?","NLCKAQRYGVHNGD-WCRBZPEASA-N",{"$nulls":6},362.210661452,"BRD-K04362735-001-01-5","InChI=1S/C22H26N4O/c27-22(25-18-5-1-2-6-18)26-19-13-24-14-20(26)21(19)16-9-7-15(8-10-16)17-4-3-11-23-12-17/h3-4,7-12,18-21,24H,1-2,5-6,13-14H2,(H,25,27)","NLCKAQRYGVHNGD-UHFFFAOYSA-N","InChI=1S/C22H26N4O/c27-22(25-18-5-1-2-6-18)26-19-13-24-14-20(26)21(19)16-9-7-15(8-10-16)17-4-3-11-23-12-17/h3-4,7-12,18-21,24H,1-2,5-6,13-14H2,(H,25,27)/t19-,20+,21?","NLCKAQRYGVHNGD-WCRBZPEASA-N",0,1,0,60184879,"http://pubchem.ncbi.nlm.nih.gov/compound/60184879","chebi","BRD-K04362735-001-01-5///BRD-K65085267-001-01-4",null,81669,"CHEBI:125944","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125944",null,"C22H26N4O",{"$nulls":3},"InChI=1S/C22H26N4O/c27-22(25-18-5-1-2-6-18)26-19-13-24-14-20(26)21(19)16-9-7-15(8-10-16)17-4-3-11-23-12-17/h3-4,7-12,18-21,24H,1-2,5-6,13-14H2,(H,25,27)/t19-,20+,21?","NLCKAQRYGVHNGD-WCRBZPEASA-N",{"$nulls":6},362.210661452,"BRD-K04362735-001-01-5","InChI=1S/C22H26N4O/c27-22(25-18-5-1-2-6-18)26-19-13-24-14-20(26)21(19)16-9-7-15(8-10-16)17-4-3-11-23-12-17/h3-4,7-12,18-21,24H,1-2,5-6,13-14H2,(H,25,27)","NLCKAQRYGVHNGD-UHFFFAOYSA-N","InChI=1S/C22H26N4O/c27-22(25-18-5-1-2-6-18)26-19-13-24-14-20(26)21(19)16-9-7-15(8-10-16)17-4-3-11-23-12-17/h3-4,7-12,18-21,24H,1-2,5-6,13-14H2,(H,25,27)/t19-,20+,21?","NLCKAQRYGVHNGD-WCRBZPEASA-N",0,1,0,60184879,"http://pubchem.ncbi.nlm.nih.gov/compound/60184879","chebi","BRD-K04362735-001-01-5///BRD-K65085267-001-01-4",null,6844,"D","GenotypeAN2",-173693.302107,49384.5567344,-3.51715826957,0.0169704856016,"363.2155@5.22",0.169473768552,5.22]
[363,6.7025921,2210881,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.718723297119141, 1924.4715576171875), (53.365333557128906, 1511.866455078125), (55.738468170166016, 1810.3021240234375), (57.070713043212891, 3496.92431640625), (57.185520172119141, 1920.933349609375), (58.921188354492188, 1705.8997802734375), (63.435150146484375, 1750.3702392578125), (81.070304870605469, 3120.178955078125), (82.158958435058594, 2083.449462890625), (154.94100952148438, 2418.603515625), (166.82728576660156, 2536.239501953125), (172.43659973144531, 2195.6171875), (174.58651733398438, 2388.791748046875), (186.85087585449219, 2224.185546875), (212.9178466796875, 3339.442626953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UZLIDCIQVRHKOP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0167438766382,"UZLIDCIQVRHKOP-UHFFFAOYSA-N",173959,null,null,"No description","C19H32O5",{"$nulls":3},"InChI=1S/C19H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23/h16,20,22H,2-14H2,1H3","UZLIDCIQVRHKOP-UHFFFAOYSA-N",{"$nulls":6},340.224974124,"Untitled","InChI=1S/C19H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23/h16,20,22H,2-14H2,1H3","UZLIDCIQVRHKOP-UHFFFAOYSA-N","InChI=1S/C19H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23/h16,20,22H,2-14H2,1H3","UZLIDCIQVRHKOP-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173959,null,null,"No description","C19H32O5",{"$nulls":3},"InChI=1S/C19H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23/h16,20,22H,2-14H2,1H3","UZLIDCIQVRHKOP-UHFFFAOYSA-N",{"$nulls":6},340.224974124,"Untitled","InChI=1S/C19H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23/h16,20,22H,2-14H2,1H3","UZLIDCIQVRHKOP-UHFFFAOYSA-N","InChI=1S/C19H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23/h16,20,22H,2-14H2,1H3","UZLIDCIQVRHKOP-UHFFFAOYSA-N",0,0,0,{"$nulls":5},6844,"D","GenotypeAN2",-173693.302107,49384.5567344,-3.51715826957,0.0169704856016,"363.2155@5.22",0.169473768552,5.22]
[363,6.7102104,9158064,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.222652435302734, 3616.447265625), (57.262744903564453, 3228.302734375), (64.1708984375, 3523.181884765625), (78.684181213378906, 3689.43017578125), (81.069923400878906, 3957.90283203125), (86.386848449707031, 3538.2587890625), (113.38771057128906, 3717.868408203125), (142.55548095703125, 4044.4619140625), (149.02207946777344, 3873.2158203125), (179.08392333984375, 3702.185791015625), (241.16322326660156, 3723.93408203125), (361.04965209960938, 3991.254638671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HSXROUAAHWNUBX-HHWLVVFRSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0123307498209,"HSXROUAAHWNUBX-HHWLVVFRSA-N",44348,{"$nulls":3},"C21H30O5","HMDB32095","http://www.hmdb.ca/metabolites/HMDB32095",null,"InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+","HSXROUAAHWNUBX-HHWLVVFRSA-N",{"$nulls":6},362.20932406,"5-Hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5H)-furanone","InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3","HSXROUAAHWNUBX-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+","HSXROUAAHWNUBX-HHWLVVFRSA-N",0,1,0,null,null,"hmdb",null,null,44348,{"$nulls":3},"C21H30O5","HMDB32095","http://www.hmdb.ca/metabolites/HMDB32095",null,"InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+","HSXROUAAHWNUBX-HHWLVVFRSA-N",{"$nulls":6},362.20932406,"5-Hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5H)-furanone","InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3","HSXROUAAHWNUBX-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+","HSXROUAAHWNUBX-HHWLVVFRSA-N",0,1,0,null,null,"hmdb",null,null,6844,"D","GenotypeAN2",-173693.302107,49384.5567344,-3.51715826957,0.0169704856016,"363.2155@5.22",0.169473768552,5.22]
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0.00054857990946]",0.00430555285306,"OUQGOXCIUOCDNN-UHFFFAOYSA-N",90354,"CHEBI:82470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82470",null,"C21H40O3",{"$nulls":3},"InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3","OUQGOXCIUOCDNN-UHFFFAOYSA-N",null,"C19427","http://www.genome.jp/dbget-bin/www_bget?C19427",{"$nulls":3},340.29774514,"Stearic acid glycidyl ester","InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3","OUQGOXCIUOCDNN-UHFFFAOYSA-N","InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3","OUQGOXCIUOCDNN-UHFFFAOYSA-N",0,1,0,62642,"http://pubchem.ncbi.nlm.nih.gov/compound/62642","chebi","Stearic acid glycidyl ester///Glycidyl octadecanoate///7460-84-6///Stearic acid, 2,3-epoxypropyl ester///Stearic acid, glycidyl ester///2,3-Epoxypropyl ester of stearic acid///NSC 404228///Octadecanoic acid, oxiranylmethyl ester///Oxiranylmethyl ester of octadecanoic acid///oxiran-2-ylmethyl octadecanoate///OUQGOXCIUOCDNN-UHFFFAOYSA-N///BRN 0224859///AI3-03510///ACMC-209ovf///AC1L1XHW///glycidyl octadecanoyl ether///STEARICACIDGLYCIDYLESTER///SCHEMBL471907///WLN: T3OTJ B1OV18///CHEBI:82470///CTK5E0142///Stearic acid,3-epoxypropyl ester///ANW-36505///NSC404228///NSC-404228///Octadecanoic Acid 2-Oxiranylmethyl Ester///AK307624///LP003292///LS-146672///TR-024104///FT-0669037///S0366///Octadecanoic acid, oxiranylmethyl ester (9CI)///C19427",null,90354,"CHEBI:82470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82470",null,"C21H40O3",{"$nulls":3},"InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3","OUQGOXCIUOCDNN-UHFFFAOYSA-N",null,"C19427","http://www.genome.jp/dbget-bin/www_bget?C19427",{"$nulls":3},340.29774514,"Stearic acid glycidyl ester","InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3","OUQGOXCIUOCDNN-UHFFFAOYSA-N","InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3","OUQGOXCIUOCDNN-UHFFFAOYSA-N",0,1,0,62642,"http://pubchem.ncbi.nlm.nih.gov/compound/62642","chebi","Stearic acid glycidyl ester///Glycidyl octadecanoate///7460-84-6///Stearic acid, 2,3-epoxypropyl ester///Stearic acid, glycidyl ester///2,3-Epoxypropyl ester of stearic acid///NSC 404228///Octadecanoic acid, oxiranylmethyl ester///Oxiranylmethyl ester of octadecanoic acid///oxiran-2-ylmethyl octadecanoate///OUQGOXCIUOCDNN-UHFFFAOYSA-N///BRN 0224859///AI3-03510///ACMC-209ovf///AC1L1XHW///glycidyl octadecanoyl ether///STEARICACIDGLYCIDYLESTER///SCHEMBL471907///WLN: T3OTJ B1OV18///CHEBI:82470///CTK5E0142///Stearic acid,3-epoxypropyl ester///ANW-36505///NSC404228///NSC-404228///Octadecanoic Acid 2-Oxiranylmethyl Ester///AK307624///LP003292///LS-146672///TR-024104///FT-0669037///S0366///Octadecanoic acid, oxiranylmethyl ester (9CI)///C19427",null,6844,"D","GenotypeAN2",-173693.302107,49384.5567344,-3.51715826957,0.0169704856016,"363.2155@5.22",0.169473768552,5.22]
[363,6.7059581,3322402.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.070907592773438, 2907.670654296875), (59.283817291259766, 2861.315673828125), (61.082321166992188, 2291.28662109375), (76.802192687988281, 2835.815673828125), (90.925819396972656, 3892.509765625), (103.3763427734375, 2716.45263671875), (118.47259521484375, 2812.617919921875), (130.751220703125, 2512.052490234375), (136.61929321289062, 2500.120849609375), (145.6934814453125, 2186.93359375), (149.02360534667969, 10095.8486328125), (157.06173706054688, 2289.23095703125), (213.00566101074219, 3651.7734375), (263.274169921875, 2386.6533203125), (299.24929809570312, 2298.412841796875), (350.50338745117188, 2316.212158203125), (362.19912719726562, 3655.303955078125), (362.23797607421875, 3430.556640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YCLWEYIBFOLMEM-AGIMVQGUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0139534068757,"YCLWEYIBFOLMEM-AGIMVQGUSA-N",146118,"CHEBI:23736","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:23736","A 3-oxo steroid that is cortisone in which the double bond between positions 4 and 5 has been reduced to a single bond.","C21H30O5",{"$nulls":3},"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12?,14-,15-,18+,19-,20-,21-/m0/s1","YCLWEYIBFOLMEM-AGIMVQGUSA-N",{"$nulls":6},362.20932406,"Tetrahydroprednisone","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3","YCLWEYIBFOLMEM-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12?,14-,15-,18+,19-,20-,21-/m0/s1","YCLWEYIBFOLMEM-AGIMVQGUSA-N",0,1,0,17756741,"http://pubchem.ncbi.nlm.nih.gov/compound/17756741","chebi","Tetrahydroprednisone///SCHEMBL657607///CHEBI:23736",null,146118,"CHEBI:23736","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:23736","A 3-oxo steroid that is cortisone in which the double bond between positions 4 and 5 has been reduced to a single bond.","C21H30O5",{"$nulls":3},"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12?,14-,15-,18+,19-,20-,21-/m0/s1","YCLWEYIBFOLMEM-AGIMVQGUSA-N",{"$nulls":6},362.20932406,"Tetrahydroprednisone","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3","YCLWEYIBFOLMEM-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12?,14-,15-,18+,19-,20-,21-/m0/s1","YCLWEYIBFOLMEM-AGIMVQGUSA-N",0,1,0,17756741,"http://pubchem.ncbi.nlm.nih.gov/compound/17756741","chebi","Tetrahydroprednisone///SCHEMBL657607///CHEBI:23736",null,6844,"D","GenotypeAN2",-173693.302107,49384.5567344,-3.51715826957,0.0169704856016,"363.2155@5.22",0.169473768552,5.22]
[363,6.7059581,3322402.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.070907592773438, 2907.670654296875), (59.283817291259766, 2861.315673828125), (61.082321166992188, 2291.28662109375), (76.802192687988281, 2835.815673828125), (90.925819396972656, 3892.509765625), (103.3763427734375, 2716.45263671875), (118.47259521484375, 2812.617919921875), (130.751220703125, 2512.052490234375), (136.61929321289062, 2500.120849609375), (145.6934814453125, 2186.93359375), (149.02360534667969, 10095.8486328125), (157.06173706054688, 2289.23095703125), (213.00566101074219, 3651.7734375), (263.274169921875, 2386.6533203125), (299.24929809570312, 2298.412841796875), (350.50338745117188, 2316.212158203125), (362.19912719726562, 3655.303955078125), (362.23797607421875, 3430.556640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZXIWBLGRBHNQF-ZVXCJKLWSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0196510478642,"HZXIWBLGRBHNQF-ZVXCJKLWSA-N",46238,"CHEBI:70375","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70375","A natural product found in Isodon eriocalyx. ","C21H30O5",{"$nulls":3},"InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-,17-,18+,20-,21+/m1/s1","HZXIWBLGRBHNQF-ZVXCJKLWSA-N",{"$nulls":6},362.20932406,"CHEBI:70375","InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3","HZXIWBLGRBHNQF-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-,17-,18+,20-,21+/m1/s1","HZXIWBLGRBHNQF-ZVXCJKLWSA-N",0,1,0,70698287,"http://pubchem.ncbi.nlm.nih.gov/compound/70698287","chebi","CHEBI:70375",null,46238,"CHEBI:70375","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70375","A natural product found in Isodon eriocalyx. ","C21H30O5",{"$nulls":3},"InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-,17-,18+,20-,21+/m1/s1","HZXIWBLGRBHNQF-ZVXCJKLWSA-N",{"$nulls":6},362.20932406,"CHEBI:70375","InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3","HZXIWBLGRBHNQF-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-,17-,18+,20-,21+/m1/s1","HZXIWBLGRBHNQF-ZVXCJKLWSA-N",0,1,0,70698287,"http://pubchem.ncbi.nlm.nih.gov/compound/70698287","chebi","CHEBI:70375",null,6844,"D","GenotypeAN2",-173693.302107,49384.5567344,-3.51715826957,0.0169704856016,"363.2155@5.22",0.169473768552,5.22]
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[363,8.3694849,45999268,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.070735931396484, 23723.33203125), (59.982078552246094, 23318.998046875), (69.070632934570312, 46800.140625), (81.070693969726562, 101672.15625), (83.086036682128906, 24280.19140625), (95.086296081542969, 118027.359375), (107.08634948730469, 48831.640625), (109.06538391113281, 69223.3203125), (109.10175323486328, 49829.4921875), (115.83224487304688, 25542.42578125), (119.0859375, 46465.4921875), (123.0810546875, 445222.75), (124.837890625, 30645.279296875), (137.09661865234375, 34549.08203125), (149.1331787109375, 33905.05859375), (165.91957092285156, 29229.53125), (179.14361572265625, 1495023.0), (180.14646911621094, 45045.60546875), (209.11553955078125, 187104.59375), (223.13107299804688, 220063.5), (249.14691162109375, 797974.6875), (263.16232299804688, 453613.125), (264.16580200195312, 28412.974609375), (285.343505859375, 31718.71484375), (288.22137451171875, 27991.939453125), (289.14169311523438, 34412.234375), (307.22760009765625, 119092.890625), (312.68856811523438, 29762.951171875), (331.262939453125, 111191.9765625), (363.21636962890625, 695671.125), (363.25164794921875, 11046168.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UESKGTSLDNVZTD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0156350313795,"UESKGTSLDNVZTD-UHFFFAOYSA-N",120438,{"$nulls":3},"C23H38O3",{"$nulls":3},"InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)26-20-23(24)25/h15,17-19H,2-14,16,20H2,1H3,(H,24,25)","UESKGTSLDNVZTD-UHFFFAOYSA-N",{"$nulls":6},362.282095076,"(3-Pentadecylphenoxy)acetic acid","InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)26-20-23(24)25/h15,17-19H,2-14,16,20H2,1H3,(H,24,25)","UESKGTSLDNVZTD-UHFFFAOYSA-N","InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)26-20-23(24)25/h15,17-19H,2-14,16,20H2,1H3,(H,24,25)","UESKGTSLDNVZTD-UHFFFAOYSA-N",0,1,0,203275,"http://pubchem.ncbi.nlm.nih.gov/compound/203275","gnps","(3-Pentadecylphenoxy)acetic acid///3-PENTADECYLPHENOXYACETIC ACID///Acetic acid, (3-pentadecylphenoxy)-///BRN 2567303///14103-68-5///AC1L4A76///SCHEMBL1635493///UESKGTSLDNVZTD-UHFFFAOYSA-N///2-(3-pentadecylphenoxy)acetic acid///LP073536///LS-12688",null,120438,{"$nulls":3},"C23H38O3",{"$nulls":3},"InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)26-20-23(24)25/h15,17-19H,2-14,16,20H2,1H3,(H,24,25)","UESKGTSLDNVZTD-UHFFFAOYSA-N",{"$nulls":6},362.282095076,"(3-Pentadecylphenoxy)acetic acid","InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)26-20-23(24)25/h15,17-19H,2-14,16,20H2,1H3,(H,24,25)","UESKGTSLDNVZTD-UHFFFAOYSA-N","InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)26-20-23(24)25/h15,17-19H,2-14,16,20H2,1H3,(H,24,25)","UESKGTSLDNVZTD-UHFFFAOYSA-N",0,1,0,203275,"http://pubchem.ncbi.nlm.nih.gov/compound/203275","gnps","(3-Pentadecylphenoxy)acetic acid///3-PENTADECYLPHENOXYACETIC ACID///Acetic acid, (3-pentadecylphenoxy)-///BRN 2567303///14103-68-5///AC1L4A76///SCHEMBL1635493///UESKGTSLDNVZTD-UHFFFAOYSA-N///2-(3-pentadecylphenoxy)acetic acid///LP073536///LS-12688",null,7803,"D","GenotypeAN2",-404449.679366,115499.687821,-3.50173829036,0.0172523270214,"363.2895@7.72",0.170820286154,7.72]
[363,6.7180948,5314998,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.585323333740234, 2401.162353515625), (63.126834869384766, 2374.344970703125), (63.911483764648438, 2795.913818359375), (73.327583312988281, 2810.986572265625), (75.50677490234375, 2447.895751953125), (97.253089904785156, 2825.328369140625), (108.75887298583984, 3285.95556640625), (195.14036560058594, 2852.216796875), (213.64111328125, 3215.208984375), (245.18218994140625, 3017.46337890625), (327.15093994140625, 3175.69873046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LJOBRMVNGZXURE-SRVKXCTJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000834926996955,"LJOBRMVNGZXURE-SRVKXCTJSA-N",68090,"CHEBI:61879","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61879","A branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine.","C15H30N4O4S",{"$nulls":3},"InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1","LJOBRMVNGZXURE-SRVKXCTJSA-N",{"$nulls":6},362.19877644,"Val-(Nepsilon-Hcy-Lys)","InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)","LJOBRMVNGZXURE-UHFFFAOYSA-N","InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1","LJOBRMVNGZXURE-SRVKXCTJSA-N",0,1,0,52921588,"http://pubchem.ncbi.nlm.nih.gov/compound/52921588","chebi","Val-(Nepsilon-Hcy-Lys)///CHEBI:61879///N(6)-L-homocysteinyl-N(2)-L-valyl-L-lysine///Epitope ID:143652",null,68090,"CHEBI:61879","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61879","A branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine.","C15H30N4O4S",{"$nulls":3},"InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1","LJOBRMVNGZXURE-SRVKXCTJSA-N",{"$nulls":6},362.19877644,"Val-(Nepsilon-Hcy-Lys)","InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)","LJOBRMVNGZXURE-UHFFFAOYSA-N","InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1","LJOBRMVNGZXURE-SRVKXCTJSA-N",0,1,0,52921588,"http://pubchem.ncbi.nlm.nih.gov/compound/52921588","chebi","Val-(Nepsilon-Hcy-Lys)///CHEBI:61879///N(6)-L-homocysteinyl-N(2)-L-valyl-L-lysine///Epitope ID:143652",null,7803,"D","GenotypeAN2",-404449.679366,115499.687821,-3.50173829036,0.0172523270214,"363.2895@7.72",0.170820286154,7.72]
[363,6.7180948,5314998,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.585323333740234, 2401.162353515625), (63.126834869384766, 2374.344970703125), (63.911483764648438, 2795.913818359375), (73.327583312988281, 2810.986572265625), (75.50677490234375, 2447.895751953125), (97.253089904785156, 2825.328369140625), (108.75887298583984, 3285.95556640625), (195.14036560058594, 2852.216796875), (213.64111328125, 3215.208984375), (245.18218994140625, 3017.46337890625), (327.15093994140625, 3175.69873046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HSXROUAAHWNUBX-HHWLVVFRSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000122138283177,"HSXROUAAHWNUBX-HHWLVVFRSA-N",44348,{"$nulls":3},"C21H30O5","HMDB32095","http://www.hmdb.ca/metabolites/HMDB32095",null,"InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+","HSXROUAAHWNUBX-HHWLVVFRSA-N",{"$nulls":6},362.20932406,"5-Hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5H)-furanone","InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3","HSXROUAAHWNUBX-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+","HSXROUAAHWNUBX-HHWLVVFRSA-N",0,1,0,null,null,"hmdb",null,null,44348,{"$nulls":3},"C21H30O5","HMDB32095","http://www.hmdb.ca/metabolites/HMDB32095",null,"InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+","HSXROUAAHWNUBX-HHWLVVFRSA-N",{"$nulls":6},362.20932406,"5-Hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5H)-furanone","InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3","HSXROUAAHWNUBX-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+","HSXROUAAHWNUBX-HHWLVVFRSA-N",0,1,0,null,null,"hmdb",null,null,7803,"D","GenotypeAN2",-404449.679366,115499.687821,-3.50173829036,0.0172523270214,"363.2895@7.72",0.170820286154,7.72]
[363,6.7180948,5314998,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.585323333740234, 2401.162353515625), (63.126834869384766, 2374.344970703125), (63.911483764648438, 2795.913818359375), (73.327583312988281, 2810.986572265625), (75.50677490234375, 2447.895751953125), (97.253089904785156, 2825.328369140625), (108.75887298583984, 3285.95556640625), (195.14036560058594, 2852.216796875), (213.64111328125, 3215.208984375), (245.18218994140625, 3017.46337890625), (327.15093994140625, 3175.69873046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JYGXADMDTFJGBT-CZFMHFDVSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000216264242561,"JYGXADMDTFJGBT-CZFMHFDVSA-N",58851,{"$nulls":3},"C21H30O5","HMDB00063","http://www.hmdb.ca/metabolites/HMDB00063",null,"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1","JYGXADMDTFJGBT-CZFMHFDVSA-N",{"$nulls":6},362.20932406,"Otobiotic","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3","JYGXADMDTFJGBT-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1","JYGXADMDTFJGBT-CZFMHFDVSA-N",0,1,0,657311,"http://pubchem.ncbi.nlm.nih.gov/compound/657311","hmdb","Otobiotic///Hysone///Racet///Cor-Tar-Quin///11b,17,21-Trihydroxyprogesterone///4-Pregnene-11alpha,21-triol 3,20-dione///4-Pregnene-11b,17a,21-triol-3,20-dione///AC1LCWC7///BIDD:PXR0064///SCHEMBL11648926///HMDB00063///ZINC4340309///ZINC04340309///(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one",null,58851,{"$nulls":3},"C21H30O5","HMDB00063","http://www.hmdb.ca/metabolites/HMDB00063",null,"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1","JYGXADMDTFJGBT-CZFMHFDVSA-N",{"$nulls":6},362.20932406,"Otobiotic","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3","JYGXADMDTFJGBT-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1","JYGXADMDTFJGBT-CZFMHFDVSA-N",0,1,0,657311,"http://pubchem.ncbi.nlm.nih.gov/compound/657311","hmdb","Otobiotic///Hysone///Racet///Cor-Tar-Quin///11b,17,21-Trihydroxyprogesterone///4-Pregnene-11alpha,21-triol 3,20-dione///4-Pregnene-11b,17a,21-triol-3,20-dione///AC1LCWC7///BIDD:PXR0064///SCHEMBL11648926///HMDB00063///ZINC4340309///ZINC04340309///(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one",null,7803,"D","GenotypeAN2",-404449.679366,115499.687821,-3.50173829036,0.0172523270214,"363.2895@7.72",0.170820286154,7.72]
[363,6.7180948,5314998,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.585323333740234, 2401.162353515625), (63.126834869384766, 2374.344970703125), (63.911483764648438, 2795.913818359375), (73.327583312988281, 2810.986572265625), (75.50677490234375, 2447.895751953125), (97.253089904785156, 2825.328369140625), (108.75887298583984, 3285.95556640625), (195.14036560058594, 2852.216796875), (213.64111328125, 3215.208984375), (245.18218994140625, 3017.46337890625), (327.15093994140625, 3175.69873046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MRKCPMGQBNMKTA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.43733056502E-4,"MRKCPMGQBNMKTA-UHFFFAOYSA-N",{"$nulls":60},7803,"D","GenotypeAN2",-404449.679366,115499.687821,-3.50173829036,0.0172523270214,"363.2895@7.72",0.170820286154,7.72]
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[363,8.6923865,1538472.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055011749267578, 2539.290771484375), (61.029888153076172, 2046.4815673828125), (69.070625305175781, 11295.119140625), (71.086402893066406, 2646.22119140625), (75.085212707519531, 2100.71435546875), (81.07061767578125, 5562.263671875), (83.086029052734375, 3053.521728515625), (93.070648193359375, 5275.51904296875), (95.086074829101562, 11108.1669921875), (107.08572387695312, 3115.172607421875), (109.06565093994141, 7499.22705078125), (109.102294921875, 7131.7939453125), (109.47543334960938, 2163.62109375), (121.10132598876953, 2813.294677734375), (123.08075714111328, 45024.69921875), (123.11727905273438, 3489.676513671875), (133.101806640625, 7875.3193359375), (147.11729431152344, 3445.1083984375), (179.14326477050781, 113864.2890625), (180.146728515625, 10786.4794921875), (193.15803527832031, 2413.67529296875), (307.226318359375, 13133.3828125), (331.26336669921875, 35319.84375), (332.26348876953125, 3664.34814453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HUTKGPOSEJZYFJ-LFNFIXQYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0024412347729,"HUTKGPOSEJZYFJ-LFNFIXQYSA-N",44882,"CHEBI:79016","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79016","An (omega1)-hydroxy fatty acid that is henicosanoic acid in which a double bond with E configuration has been introduced at the 2-3 position and in which the pro-R hydrogen at position 20 has been replaced by a hydroxy group.","C21H40O3",{"$nulls":3},"InChI=1S/C21H40O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h17,19-20,22H,2-16,18H2,1H3,(H,23,24)/b19-17+/t20-/m1/s1","HUTKGPOSEJZYFJ-LFNFIXQYSA-N",{"$nulls":6},340.29774514,"CHEBI:79016","InChI=1S/C21H40O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h17,19-20,22H,2-16,18H2,1H3,(H,23,24)","HUTKGPOSEJZYFJ-UHFFFAOYSA-N","InChI=1S/C21H40O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h17,19-20,22H,2-16,18H2,1H3,(H,23,24)/b19-17+/t20-/m1/s1","HUTKGPOSEJZYFJ-LFNFIXQYSA-N",0,1,0,86289726,"http://pubchem.ncbi.nlm.nih.gov/compound/86289726","chebi","CHEBI:79016///(2E,20R)-20-hydroxyhenicos-2-enoic acid",null,44882,"CHEBI:79016","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79016","An (omega1)-hydroxy fatty acid that is henicosanoic acid in which a double bond with E configuration has been introduced at the 2-3 position and in which the pro-R hydrogen at position 20 has been replaced by a hydroxy group.","C21H40O3",{"$nulls":3},"InChI=1S/C21H40O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h17,19-20,22H,2-16,18H2,1H3,(H,23,24)/b19-17+/t20-/m1/s1","HUTKGPOSEJZYFJ-LFNFIXQYSA-N",{"$nulls":6},340.29774514,"CHEBI:79016","InChI=1S/C21H40O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h17,19-20,22H,2-16,18H2,1H3,(H,23,24)","HUTKGPOSEJZYFJ-UHFFFAOYSA-N","InChI=1S/C21H40O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h17,19-20,22H,2-16,18H2,1H3,(H,23,24)/b19-17+/t20-/m1/s1","HUTKGPOSEJZYFJ-LFNFIXQYSA-N",0,1,0,86289726,"http://pubchem.ncbi.nlm.nih.gov/compound/86289726","chebi","CHEBI:79016///(2E,20R)-20-hydroxyhenicos-2-enoic acid",null,7803,"D","GenotypeAN2",-404449.679366,115499.687821,-3.50173829036,0.0172523270214,"363.2895@7.72",0.170820286154,7.72]
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[363,6.7714199,2411183.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.538074493408203, 1856.274169921875), (57.070755004882812, 13553.53515625), (59.061428070068359, 76755.3125), (59.823551177978516, 2100.48876953125), (62.988880157470703, 1981.80224609375), (71.086318969726562, 4039.978271484375), (74.410812377929688, 2279.69189453125), (81.028305053710938, 2212.381591796875), (84.762153625488281, 2231.4677734375), (85.102134704589844, 4104.5361328125), (89.06085205078125, 2236.71533203125), (149.02320861816406, 5457.29052734375), (172.11599731445312, 8690.337890625), (195.12298583984375, 4676.60986328125), (197.9512939453125, 2442.615234375), (208.02622985839844, 2483.64501953125), (276.53793334960938, 2260.8115234375), (323.16403198242188, 8036.06689453125), (323.19827270507812, 4178.29833984375), (331.18731689453125, 11493.13671875), (362.24044799804688, 5560.62060546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IIBOWSHDTFRYKU-HLQMJBJHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00624156658332,"IIBOWSHDTFRYKU-HLQMJBJHSA-N",48246,"CHEBI:86389","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86389","A 3-oxo steroid with 5beta-configuration formed from aldosterone by reduction across the C4-C5 double bond.","C21H30O5",{"$nulls":3},"InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1","IIBOWSHDTFRYKU-HLQMJBJHSA-N",{"$nulls":6},362.20932406,"11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al","InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3","IIBOWSHDTFRYKU-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1","IIBOWSHDTFRYKU-HLQMJBJHSA-N",0,1,0,21151226,"http://pubchem.ncbi.nlm.nih.gov/compound/21151226","chebi","11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al///CHEBI:86389///C05473///11beta,21-Dihydroxy-3,20-dioxo-5beta-pregnane-18-al///(5beta,11beta)-11,21-dihydroxy-3,20-dioxopregnan-18-al",null,48246,"CHEBI:86389","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86389","A 3-oxo steroid with 5beta-configuration formed from aldosterone by reduction across the C4-C5 double bond.","C21H30O5",{"$nulls":3},"InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1","IIBOWSHDTFRYKU-HLQMJBJHSA-N",{"$nulls":6},362.20932406,"11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al","InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3","IIBOWSHDTFRYKU-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1","IIBOWSHDTFRYKU-HLQMJBJHSA-N",0,1,0,21151226,"http://pubchem.ncbi.nlm.nih.gov/compound/21151226","chebi","11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al///CHEBI:86389///C05473///11beta,21-Dihydroxy-3,20-dioxo-5beta-pregnane-18-al///(5beta,11beta)-11,21-dihydroxy-3,20-dioxopregnan-18-al",null,7803,"D","GenotypeAN2",-404449.679366,115499.687821,-3.50173829036,0.0172523270214,"363.2895@7.72",0.170820286154,7.72]
[363,6.7714199,2411183.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.538074493408203, 1856.274169921875), (57.070755004882812, 13553.53515625), (59.061428070068359, 76755.3125), (59.823551177978516, 2100.48876953125), (62.988880157470703, 1981.80224609375), (71.086318969726562, 4039.978271484375), (74.410812377929688, 2279.69189453125), (81.028305053710938, 2212.381591796875), (84.762153625488281, 2231.4677734375), (85.102134704589844, 4104.5361328125), (89.06085205078125, 2236.71533203125), (149.02320861816406, 5457.29052734375), (172.11599731445312, 8690.337890625), (195.12298583984375, 4676.60986328125), (197.9512939453125, 2442.615234375), (208.02622985839844, 2483.64501953125), (276.53793334960938, 2260.8115234375), (323.16403198242188, 8036.06689453125), (323.19827270507812, 4178.29833984375), (331.18731689453125, 11493.13671875), (362.24044799804688, 5560.62060546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRNBXNJPKBYCIY-ABULPHMTSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0119919898392,"WRNBXNJPKBYCIY-ABULPHMTSA-N",182740,null,null,"No description","C21H30O5",{"$nulls":3},"InChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3/b16-9+/t12-,14?,17+,20+,21-/m1/s1","WRNBXNJPKBYCIY-ABULPHMTSA-N",{"$nulls":6},362.20932406,"Untitled","InChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3","WRNBXNJPKBYCIY-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3/b16-9+/t12-,14?,17+,20+,21-/m1/s1","WRNBXNJPKBYCIY-ABULPHMTSA-N",0,0,0,{"$nulls":5},182740,null,null,"No description","C21H30O5",{"$nulls":3},"InChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3/b16-9+/t12-,14?,17+,20+,21-/m1/s1","WRNBXNJPKBYCIY-ABULPHMTSA-N",{"$nulls":6},362.20932406,"Untitled","InChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3","WRNBXNJPKBYCIY-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3/b16-9+/t12-,14?,17+,20+,21-/m1/s1","WRNBXNJPKBYCIY-ABULPHMTSA-N",0,0,0,{"$nulls":5},7803,"D","GenotypeAN2",-404449.679366,115499.687821,-3.50173829036,0.0172523270214,"363.2895@7.72",0.170820286154,7.72]
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description","C47H80O15",{"$nulls":3},"InChI=1S/C47H80O15/c1-23-20-24(2)45(10,50)61-40(23)35-15-14-33(56-35)34-16-18-38(57-34)44(9)42(54-13)28(6)47(62-44)26(4)37(53-12)22-31(59-47)21-36-25(3)41(27(5)46(51,60-36)29(7)43(48)49)58-39-19-17-32(52-11)30(8)55-39/h23-42,50-51H,14-22H2,1-13H3,(H,48,49)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,44+,45-,46-,47-/m0/s1","XVEWEQLVOJZMCV-KUMNKTRYSA-N",{"$nulls":6},884.54972186,"Untitled","InChI=1S/C47H80O15/c1-23-20-24(2)45(10,50)61-40(23)35-15-14-33(56-35)34-16-18-38(57-34)44(9)42(54-13)28(6)47(62-44)26(4)37(53-12)22-31(59-47)21-36-25(3)41(27(5)46(51,60-36)29(7)43(48)49)58-39-19-17-32(52-11)30(8)55-39/h23-42,50-51H,14-22H2,1-13H3,(H,48,49)","XVEWEQLVOJZMCV-UHFFFAOYSA-N","InChI=1S/C47H80O15/c1-23-20-24(2)45(10,50)61-40(23)35-15-14-33(56-35)34-16-18-38(57-34)44(9)42(54-13)28(6)47(62-44)26(4)37(53-12)22-31(59-47)21-36-25(3)41(27(5)46(51,60-36)29(7)43(48)49)58-39-19-17-32(52-11)30(8)55-39/h23-42,50-51H,14-22H2,1-13H3,(H,48,49)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,44+,45-,46-,47-/m0/s1","XVEWEQLVOJZMCV-KUMNKTRYSA-N",0,0,0,{"$nulls":5},164915,null,null,"No 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[167,8.4645545,8144695,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.794601440429688, 3156.16162109375), (56.994777679443359, 3226.40087890625), (58.049339294433594, 3188.60498046875), (62.782371520996094, 3239.5166015625), (63.876674652099609, 3800.732666015625), (65.039436340332031, 19656.23046875), (80.480979919433594, 3724.822509765625), (93.766960144042969, 4742.18310546875), (121.02899932861328, 69753.28125), (149.02374267578125, 2525082.25), (150.027099609375, 104111.5234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_VDVJGIYXDVPQLP-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0903761177801,"VDVJGIYXDVPQLP-UHFFFAOYSA-N",126735,"CHEBI:107644","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107644",null,"C8H6O4","HMDB32613","http://www.hmdb.ca/metabolites/HMDB32613",null,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)","VDVJGIYXDVPQLP-UHFFFAOYSA-N",{"$nulls":6},166.026608672,"PIPERONYLIC ACID","InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)","VDVJGIYXDVPQLP-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)","VDVJGIYXDVPQLP-UHFFFAOYSA-N",0,1,0,7196,"http://pubchem.ncbi.nlm.nih.gov/compound/7196","chebi///hmdb","PIPERONYLIC ACID///94-53-1///1,3-Benzodioxole-5-carboxylic acid///Heliotropic acid///3,4-Methylenedioxybenzoic acid///Benzo[d][1,3]dioxole-5-carboxylic acid///benzo[1,3]dioxole-5-carboxylic acid///2H-1,3-Benzodioxole-5-Carboxylic Acid///3,4-(Methylenedioxy)benzoic acid///Protocatechuic acid methylene ether///UNII-QX3V1NO0KH///Benzoic acid, 3,4-(methylenedioxy)-///5-Benzodioxolecarboxylic acid///3,4-Dioxymethylenebenzoic acid///3,4-Methylene dioxybenzoic acid///VDVJGIYXDVPQLP-UHFFFAOYSA-N///EINECS 202-342-8///NSC 10072///AI3-05972///2H-benzo[d]1,3-dioxolene-5-carboxylic acid///4ddk///PubChem9772///Spectrum_001164///ACMC-209rsh///Spectrum3_001022///Spectrum4_001152///QX3V1NO0KH///5-carboxy-1,3-benzodioxole///3,4-dioxymethylenebenzoicacid///BSPBio_002803///KBioGR_001723///KBioSS_001644///P49805_ALDRICH///SPECTRUM500580///KSC486O0R///SCHEMBL142318///AC1L1O84///AC1Q73V3///CHEMBL573781///protocatechuic acid methylenether///3,4-methylenedioxy-benzoic acid///80860_FLUKA///CTK3I6708///KBio2_001644///KBio2_004212///KBio2_006780///KBio3_002023///VDVJGIYXDVPQLP-UHFFFAOYSA-///3,4-(Methylendioxy)benzoic acid///3,4-(methylenedioxy)benzoic-acid",null,126735,"CHEBI:107644","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107644",null,"C8H6O4","HMDB32613","http://www.hmdb.ca/metabolites/HMDB32613",null,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)","VDVJGIYXDVPQLP-UHFFFAOYSA-N",{"$nulls":6},166.026608672,"PIPERONYLIC ACID","InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)","VDVJGIYXDVPQLP-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)","VDVJGIYXDVPQLP-UHFFFAOYSA-N",0,1,0,7196,"http://pubchem.ncbi.nlm.nih.gov/compound/7196","chebi///hmdb","PIPERONYLIC ACID///94-53-1///1,3-Benzodioxole-5-carboxylic acid///Heliotropic acid///3,4-Methylenedioxybenzoic acid///Benzo[d][1,3]dioxole-5-carboxylic acid///benzo[1,3]dioxole-5-carboxylic acid///2H-1,3-Benzodioxole-5-Carboxylic Acid///3,4-(Methylenedioxy)benzoic acid///Protocatechuic acid methylene ether///UNII-QX3V1NO0KH///Benzoic acid, 3,4-(methylenedioxy)-///5-Benzodioxolecarboxylic acid///3,4-Dioxymethylenebenzoic acid///3,4-Methylene dioxybenzoic acid///VDVJGIYXDVPQLP-UHFFFAOYSA-N///EINECS 202-342-8///NSC 10072///AI3-05972///2H-benzo[d]1,3-dioxolene-5-carboxylic acid///4ddk///PubChem9772///Spectrum_001164///ACMC-209rsh///Spectrum3_001022///Spectrum4_001152///QX3V1NO0KH///5-carboxy-1,3-benzodioxole///3,4-dioxymethylenebenzoicacid///BSPBio_002803///KBioGR_001723///KBioSS_001644///P49805_ALDRICH///SPECTRUM500580///KSC486O0R///SCHEMBL142318///AC1L1O84///AC1Q73V3///CHEMBL573781///protocatechuic acid methylenether///3,4-methylenedioxy-benzoic acid///80860_FLUKA///CTK3I6708///KBio2_001644///KBio2_004212///KBio2_006780///KBio3_002023///VDVJGIYXDVPQLP-UHFFFAOYSA-///3,4-(Methylendioxy)benzoic acid///3,4-(methylenedioxy)benzoic-acid",null,11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,8.45]
[167,8.4620681,8529932,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018718719482422, 5308.59619140625), (65.036399841308594, 6385.4599609375), (65.03955078125, 127955.2734375), (65.351615905761719, 4484.068359375), (79.422004699707031, 4642.98779296875), (86.554954528808594, 5234.904296875), (93.034217834472656, 62307.7421875), (98.036865234375, 26323.400390625), (111.04468536376953, 22927.2578125), (115.75910186767578, 4648.96826171875), (121.02898406982422, 394434.375), (121.03972625732422, 33294.33203125), (122.03204345703125, 7655.8818359375), (149.02377319335938, 2258913.25), (150.02713012695312, 96364.3984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_JQSSYLDZHAPSJO-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.155712778424,"JQSSYLDZHAPSJO-UHFFFAOYSA-N",56936,"CHEBI:20367","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20367","A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group.","C8H6O4",{"$nulls":3},"InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)","JQSSYLDZHAPSJO-UHFFFAOYSA-N",{"$nulls":6},166.026608672,"4-Formyl-2-hydroxybenzoic acid","InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)","JQSSYLDZHAPSJO-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)","JQSSYLDZHAPSJO-UHFFFAOYSA-N",0,1,0,656876,"http://pubchem.ncbi.nlm.nih.gov/compound/656876","chebi","4-Formyl-2-hydroxybenzoic acid///4-Formylsalicylic acid///4-carboxy-3-hydroxybenzaldehyde///51572-88-4///AC1LCVN5///C14100///SCHEMBL1124850///CHEBI:20367///JQSSYLDZHAPSJO-UHFFFAOYSA-N///ZINC4655012///AKOS024197817///MB30837///AK406657",null,56936,"CHEBI:20367","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20367","A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group.","C8H6O4",{"$nulls":3},"InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)","JQSSYLDZHAPSJO-UHFFFAOYSA-N",{"$nulls":6},166.026608672,"4-Formyl-2-hydroxybenzoic acid","InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)","JQSSYLDZHAPSJO-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)","JQSSYLDZHAPSJO-UHFFFAOYSA-N",0,1,0,656876,"http://pubchem.ncbi.nlm.nih.gov/compound/656876","chebi","4-Formyl-2-hydroxybenzoic acid///4-Formylsalicylic acid///4-carboxy-3-hydroxybenzaldehyde///51572-88-4///AC1LCVN5///C14100///SCHEMBL1124850///CHEBI:20367///JQSSYLDZHAPSJO-UHFFFAOYSA-N///ZINC4655012///AKOS024197817///MB30837///AK406657",null,11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,8.45]
[167,8.4635482,7783515.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.19989013671875, 4067.6650390625), (65.039405822753906, 20402.025390625), (94.664848327636719, 3810.79833984375), (121.02896118164062, 77164.9375), (149.02374267578125, 2625376.75), (150.02702331542969, 99012.640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XUKJGZOHRVCEJL-BYPYZUCNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.25199104347e-07,"d":"1.25E-07"},"XUKJGZOHRVCEJL-BYPYZUCNSA-N",144087,"CHEBI:58806///CHEBI:50070","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58806///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50070","A 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6.///Conjugate base of ascopyrone M.","C6H8O4",{"$nulls":3},"InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1","XUKJGZOHRVCEJL-BYPYZUCNSA-N",null,"C19822","http://www.genome.jp/dbget-bin/www_bget?C19822",null,null,"CPD-9432",144.042258736,"ascopyrone M","InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2","XUKJGZOHRVCEJL-UHFFFAOYSA-N","InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1","XUKJGZOHRVCEJL-BYPYZUCNSA-N",0,1,0,9855505,"http://pubchem.ncbi.nlm.nih.gov/compound/9855505","chebi///metacyc","ascopyrone M///1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose///(6S)-4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one///(6S)-6-(hydroxymethyl)-3-oxo-3,6-dihydro-2H-pyran-4-olate///SCHEMBL14124893///CHEBI:50070///ZINC5834344///C19822///4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one///AY9",null,144087,"CHEBI:58806///CHEBI:50070","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58806///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50070","A 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6.///Conjugate base of ascopyrone M.","C6H8O4",{"$nulls":3},"InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1","XUKJGZOHRVCEJL-BYPYZUCNSA-N",null,"C19822","http://www.genome.jp/dbget-bin/www_bget?C19822",null,null,"CPD-9432",144.042258736,"ascopyrone M","InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2","XUKJGZOHRVCEJL-UHFFFAOYSA-N","InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1","XUKJGZOHRVCEJL-BYPYZUCNSA-N",0,1,0,9855505,"http://pubchem.ncbi.nlm.nih.gov/compound/9855505","chebi///metacyc","ascopyrone M///1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose///(6S)-4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one///(6S)-6-(hydroxymethyl)-3-oxo-3,6-dihydro-2H-pyran-4-olate///SCHEMBL14124893///CHEBI:50070///ZINC5834344///C19822///4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one///AY9",null,11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,8.45]
[167,8.4861434,6935879,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.249317169189453, 2851.769287109375), (55.018817901611328, 6405.26416015625), (61.985908508300781, 2820.24853515625), (65.039566040039062, 76965.9921875), (86.409690856933594, 3362.78564453125), (87.055122375488281, 3025.391845703125), (92.132583618164062, 5545.9912109375), (93.034233093261719, 33382.3203125), (94.664321899414062, 3485.71435546875), (98.036827087402344, 6010.4423828125), (111.04453277587891, 14807.5419921875), (121.02894592285156, 274895.15625), (121.03939819335938, 18467.181640625), (122.03205871582031, 4735.59228515625), (149.02374267578125, 1502157.875), (150.02699279785156, 63153.86328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NCKMZWFKQTWDTD-UJURSFKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000617503377702,"NCKMZWFKQTWDTD-UJURSFKZSA-N",186292,null,null,"No description","C6H8O4",{"$nulls":3},"InChI=1S/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2/t4-,6+/m0/s1","NCKMZWFKQTWDTD-UJURSFKZSA-N",{"$nulls":6},144.042258736,"Untitled","InChI=1S/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2","NCKMZWFKQTWDTD-UHFFFAOYSA-N","InChI=1S/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2/t4-,6+/m0/s1","NCKMZWFKQTWDTD-UJURSFKZSA-N",0,0,0,{"$nulls":5},186292,null,null,"No description","C6H8O4",{"$nulls":3},"InChI=1S/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2/t4-,6+/m0/s1","NCKMZWFKQTWDTD-UJURSFKZSA-N",{"$nulls":6},144.042258736,"Untitled","InChI=1S/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2","NCKMZWFKQTWDTD-UHFFFAOYSA-N","InChI=1S/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2/t4-,6+/m0/s1","NCKMZWFKQTWDTD-UJURSFKZSA-N",0,0,0,{"$nulls":5},11841,"D","GenotypeAN2",59280.7242903,22343.1705916,2.6531921263,0.0452524789126,"167.0338@8.45",0.272513516839,8.45]
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0.00054857990946]",0.0101614458868,"DTXXSJZBSTYZKE-ZDQKKZTESA-N",25203,{"$nulls":3},"C26H42O4",{"$nulls":3},"InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1","DTXXSJZBSTYZKE-ZDQKKZTESA-N",{"$nulls":3},"LMST03020060","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020060",null,418.308309824,"Maxacalcitol","InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3","DTXXSJZBSTYZKE-UHFFFAOYSA-N","InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1","DTXXSJZBSTYZKE-ZDQKKZTESA-N",0,1,0,6398761,"http://pubchem.ncbi.nlm.nih.gov/compound/6398761","lipidmaps","Maxacalcitol///22-Oxacalcitriol///103909-75-7///Prezios///22-oxa-calcitriol///22-Oxa-1,25-dihydroxyvitamin D3///UNII-N2UJM5NBF6///1alpha,25-Dihydroxy-22-oxavitamin D3///Sch 209579///Sch-209579///C26H42O4///MC 1275///maxacalcitriol///Oxarol///(5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///1alpha,25-dihydroxy-22-oxavitamin D3 / 1alpha,25-dihydroxy-22-oxacholecalciferol///(+)-(5Z,7E,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol///(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol///(1S-(1alpha(R*),3abeta,4E(1S*,3R*,5Z),7aalpha))-4-Methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidiene)ethylidene-1,3-cyclohexanediol///1,3-Cyclohexanediol, 4-methylene-5-((2E)-((1S,3aS,7aS)-octahydro-1-((1S)-1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3S,5Z)-///1,3-Cyclohexanediol, 4-methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1S-(1alpha(R*),3abeta,4E(1S*,3R*,5Z),7aalpha))-///22-Oxacalcitrol///NCGC00183596-01///1,25-Dihydroxy-22-oxavitamin D3///Prezios (TN)///Oxarol (TN)///Maxacalcitol [USAN]///PubChem18826///N2UJM5NBF6///Maxacalcitol [USAN:INN]///AC1O4QO2///SCHEMBL2745///DSSTox_CID_28574///DSSTox_RID_82846///DSSTox_GSID_48648///CHEMBL333950///GTPL2784///Maxacalcitol (JAN/USAN/INN)///22-oxa-1alpha,25(OH)2D3///DTXXSJZBSTYZKE-ZDQKKZTESA-N///ZINC4474617///Tox21_113001///22-Oxa-1,25(OH)2D3///LMST03020060///ZINC04474617///AKOS005145563///AN-7575///CS-0392///MC-1275///AK322396///BC220511///HY-32339///LS-56805///OR072798///OR111535///CAS-103909-75-7///X7259///D01098///W-5184///(1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol///(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methyl-butoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol///(1R,3S,Z)-5-(2-((1S,3aS,7aS,E)-1-((S)-1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol///(1s,3r,5z,7e,14beta,17alpha,20s)-20-(3-Hydroxy-3-Methylbutoxy)-9,10-Secopregna-5,7,10-Triene-1,3-Diol",null,25203,{"$nulls":3},"C26H42O4",{"$nulls":3},"InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1","DTXXSJZBSTYZKE-ZDQKKZTESA-N",{"$nulls":3},"LMST03020060","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020060",null,418.308309824,"Maxacalcitol","InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3","DTXXSJZBSTYZKE-UHFFFAOYSA-N","InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1","DTXXSJZBSTYZKE-ZDQKKZTESA-N",0,1,0,6398761,"http://pubchem.ncbi.nlm.nih.gov/compound/6398761","lipidmaps","Maxacalcitol///22-Oxacalcitriol///103909-75-7///Prezios///22-oxa-calcitriol///22-Oxa-1,25-dihydroxyvitamin D3///UNII-N2UJM5NBF6///1alpha,25-Dihydroxy-22-oxavitamin D3///Sch 209579///Sch-209579///C26H42O4///MC 1275///maxacalcitriol///Oxarol///(5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///1alpha,25-dihydroxy-22-oxavitamin D3 / 1alpha,25-dihydroxy-22-oxacholecalciferol///(+)-(5Z,7E,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol///(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol///(1S-(1alpha(R*),3abeta,4E(1S*,3R*,5Z),7aalpha))-4-Methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidiene)ethylidene-1,3-cyclohexanediol///1,3-Cyclohexanediol, 4-methylene-5-((2E)-((1S,3aS,7aS)-octahydro-1-((1S)-1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3S,5Z)-///1,3-Cyclohexanediol, 4-methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1S-(1alpha(R*),3abeta,4E(1S*,3R*,5Z),7aalpha))-///22-Oxacalcitrol///NCGC00183596-01///1,25-Dihydroxy-22-oxavitamin D3///Prezios (TN)///Oxarol (TN)///Maxacalcitol [USAN]///PubChem18826///N2UJM5NBF6///Maxacalcitol [USAN:INN]///AC1O4QO2///SCHEMBL2745///DSSTox_CID_28574///DSSTox_RID_82846///DSSTox_GSID_48648///CHEMBL333950///GTPL2784///Maxacalcitol (JAN/USAN/INN)///22-oxa-1alpha,25(OH)2D3///DTXXSJZBSTYZKE-ZDQKKZTESA-N///ZINC4474617///Tox21_113001///22-Oxa-1,25(OH)2D3///LMST03020060///ZINC04474617///AKOS005145563///AN-7575///CS-0392///MC-1275///AK322396///BC220511///HY-32339///LS-56805///OR072798///OR111535///CAS-103909-75-7///X7259///D01098///W-5184///(1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol///(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methyl-butoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol///(1R,3S,Z)-5-(2-((1S,3aS,7aS,E)-1-((S)-1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol///(1s,3r,5z,7e,14beta,17alpha,20s)-20-(3-Hydroxy-3-Methylbutoxy)-9,10-Secopregna-5,7,10-Triene-1,3-Diol",null,6581,"D","GenotypeAN2",70935.7103083,19291.6273578,3.67702055367,0.0143380419279,"419.3163@8.68",0.153385161791,8.68]
[419,8.6391854,2978509.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003223419189453, 15981.8896484375), (57.070960998535156, 257392.03125), (58.02374267578125, 2294.612548828125), (59.513408660888672, 2123.892333984375), (61.207672119140625, 2124.908935546875), (69.070938110351562, 6214.568359375), (71.086509704589844, 730624.8125), (72.089820861816406, 13495.2451171875), (74.060798645019531, 2567.44091796875), (85.102058410644531, 470091.21875), (86.105377197265625, 10701.5048828125), (105.03477478027344, 3294.64599609375), (106.44627380371094, 2851.283447265625), (107.57424926757812, 2427.316650390625), (127.14858245849609, 104632.9140625), (127.15752410888672, 4326.39892578125), (128.15176391601562, 2533.931396484375), (149.02381896972656, 333480.9375), (150.02777099609375, 14569.302734375), (163.11260986328125, 3069.36083984375), (167.03466796875, 23658.515625), (178.59515380859375, 2787.225830078125), (229.40911865234375, 2731.126953125), (265.95013427734375, 2680.09716796875), (275.16473388671875, 25916.060546875), (293.17568969726562, 40581.72265625), (345.046875, 2883.011474609375), (418.30783081054688, 7423.11328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_APUHCCTYZGXKTG-DMTNHVFBSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.250600224318,"APUHCCTYZGXKTG-DMTNHVFBSA-N",4581,"CHEBI:68423","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68423","A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata.","C26H42O4",{"$nulls":3},"InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3/t23-,25+,26-/m1/s1","APUHCCTYZGXKTG-DMTNHVFBSA-N",{"$nulls":6},418.308309824,"CHEBI:68423","InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3","APUHCCTYZGXKTG-UHFFFAOYSA-N","InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3/t23-,25+,26-/m1/s1","APUHCCTYZGXKTG-DMTNHVFBSA-N",0,1,0,51042407,"http://pubchem.ncbi.nlm.nih.gov/compound/51042407","chebi","CHEBI:68423///(4R,5R)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-14-phenyltetradecyl]-5-methyldihydrofuran-2(3H)-one",null,4581,"CHEBI:68423","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68423","A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata.","C26H42O4",{"$nulls":3},"InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3/t23-,25+,26-/m1/s1","APUHCCTYZGXKTG-DMTNHVFBSA-N",{"$nulls":6},418.308309824,"CHEBI:68423","InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3","APUHCCTYZGXKTG-UHFFFAOYSA-N","InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3/t23-,25+,26-/m1/s1","APUHCCTYZGXKTG-DMTNHVFBSA-N",0,1,0,51042407,"http://pubchem.ncbi.nlm.nih.gov/compound/51042407","chebi","CHEBI:68423///(4R,5R)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-14-phenyltetradecyl]-5-methyldihydrofuran-2(3H)-one",null,6581,"D","GenotypeAN2",70935.7103083,19291.6273578,3.67702055367,0.0143380419279,"419.3163@8.68",0.153385161791,8.68]
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[433,6.3643238,1903222.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.652862548828125, 1967.0516357421875), (69.034507751464844, 4641.21923828125), (75.254837036132812, 2412.209228515625), (81.070785522460938, 2423.80810546875), (84.173980712890625, 2205.52392578125), (95.086219787597656, 4960.80712890625), (99.163322448730469, 2352.31640625), (107.08612060546875, 3573.0546875), (109.10189056396484, 3186.925048828125), (115.59274291992188, 2192.405517578125), (169.02619934082031, 5029.7734375), (213.02864074707031, 2281.611572265625), (312.30001831054688, 3997.705078125), (313.30169677734375, 11892.2568359375), (316.119384765625, 5450.57373046875), (351.13265991210938, 16530.310546875), (369.14691162109375, 11407.98046875), (378.14633178710938, 5347.63330078125), (387.15240478515625, 45325.8515625), (387.65432739257812, 3370.962890625), (388.15670776367188, 3921.337890625), (389.65414428710938, 11750.0947265625), (397.31411743164062, 3686.26123046875), (398.65936279296875, 9403.4599609375), (405.16360473632812, 74646.71875), (406.16864013671875, 4770.875), (410.16976928710938, 11211.173828125), (423.17471313476562, 4489.30908203125), (428.179443359375, 22210.82421875), (432.398681640625, 18544.154296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJMQKDTUOKAQNT-SDVFQCAASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00405538742121,"AJMQKDTUOKAQNT-SDVFQCAASA-N",3033,"CHEBI:67630","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67630","A lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis.","C23H28O8",{"$nulls":3},"InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m1/s1","AJMQKDTUOKAQNT-SDVFQCAASA-N",{"$nulls":6},432.178417856,"CHEBI:67630","InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3","AJMQKDTUOKAQNT-UHFFFAOYSA-N","InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m1/s1","AJMQKDTUOKAQNT-SDVFQCAASA-N",0,1,0,53356312,"http://pubchem.ncbi.nlm.nih.gov/compound/53356312","chebi","CHEBI:67630///CHEMBL1797774///2,6-dimethoxy-4-[(1R,3aS,4R,6aS)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]phenol",null,3033,"CHEBI:67630","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67630","A lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis.","C23H28O8",{"$nulls":3},"InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m1/s1","AJMQKDTUOKAQNT-SDVFQCAASA-N",{"$nulls":6},432.178417856,"CHEBI:67630","InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3","AJMQKDTUOKAQNT-UHFFFAOYSA-N","InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m1/s1","AJMQKDTUOKAQNT-SDVFQCAASA-N",0,1,0,53356312,"http://pubchem.ncbi.nlm.nih.gov/compound/53356312","chebi","CHEBI:67630///CHEMBL1797774///2,6-dimethoxy-4-[(1R,3aS,4R,6aS)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]phenol",null,10266,"D","GenotypeAN2",662037.586442,180001.174777,3.67796258698,0.0143239769273,"433.1742@3.82",0.153385161791,3.82]
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174///EPA Pesticide Chemical Code 123201///OC-11588///8-Oxa-3-thia-2,4-diazadecanoic acid, 2-methyl-4-(1-methylethyl)-7-oxo-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester///beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-, ethyl ester///ethyl 3-[{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}(1-methylethyl)amino]propanoate///N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-beta-alanine, ethyl ester///Oncol 10G///AC1L1HX6///DSSTox_CID_21622///DSSTox_RID_79791///DSSTox_GSID_41622///SCHEMBL27296///45759_RIEDEL///CHEMBL2252178///C20H30N2O5S///CTK8E8101///FYZBOYWSHKHDMT-UHFFFAOYSA-N///807671FRZY///ZINC4098987///Tox21_301582///AKOS015902868///NCGC00166199-01///NCGC00255617-01///AM034097///DR002458///LS-16047///S482///CAS-82560-54-1///TR-025802///559-EP2274983A1///559-EP2275422A1///559-EP2280009A1///559-EP2292608A1///559-EP2305658A1///559-EP2308857A1///559-EP2308858A1///559-EP2311816A1///559-EP2311817A1///559-EP2314583A1///FT-0630907///C11073///I14-19837///8-Oxa-3-thia-2,4-diazadecanoicacid, 2-methyl-4-(1-methylethyl)-7-oxo-,2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester///88650-68-4///Ethyl 3-[([([(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl)(methyl)amino]sulfanyl)(isopropyl)amino]propanoate #///ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate///ethyl 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349C///Benfuracarb [BSI:ISO]///UNII-807671FRZY///CHEBI:3014///OK 174///EPA Pesticide Chemical Code 123201///OC-11588///8-Oxa-3-thia-2,4-diazadecanoic acid, 2-methyl-4-(1-methylethyl)-7-oxo-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester///beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-, ethyl ester///ethyl 3-[{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}(1-methylethyl)amino]propanoate///N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-beta-alanine, ethyl ester///Oncol 10G///AC1L1HX6///DSSTox_CID_21622///DSSTox_RID_79791///DSSTox_GSID_41622///SCHEMBL27296///45759_RIEDEL///CHEMBL2252178///C20H30N2O5S///CTK8E8101///FYZBOYWSHKHDMT-UHFFFAOYSA-N///807671FRZY///ZINC4098987///Tox21_301582///AKOS015902868///NCGC00166199-01///NCGC00255617-01///AM034097///DR002458///LS-16047///S482///CAS-82560-54-1///TR-025802///559-EP2274983A1///559-EP2275422A1///559-EP2280009A1///559-EP2292608A1///559-EP2305658A1///559-EP2308857A1///559-EP2308858A1///559-EP2311816A1///559-EP2311817A1///559-EP2314583A1///FT-0630907///C11073///I14-19837///8-Oxa-3-thia-2,4-diazadecanoicacid, 2-methyl-4-(1-methylethyl)-7-oxo-,2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester///88650-68-4///Ethyl 3-[([([(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl)(methyl)amino]sulfanyl)(isopropyl)amino]propanoate #///ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate///ethyl N-{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}-N-propan-2-yl-beta-alaninate",null,10266,"D","GenotypeAN2",662037.586442,180001.174777,3.67796258698,0.0143239769273,"433.1742@3.82",0.153385161791,3.82]
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ester///Xylylcarb [BSI:ISO]///(3,4-dimethylphenyl) N-methylcarbamate///UNII-2999840EDW///Phenol, 3,4-dimethyl-, 1-(N-methylcarbamate)///V 17004///EINECS 219-364-9///Carbamic acid, N-methyl-, (3,4-dimethylphenyl) ester///BRN 2047375///3,4-Xylylester kyseliny methylkarbaminove///AI3-27693///3,4-Xylylester kyseliny methylkarbaminove [Czech]///Xylecarb///SCHEMBL63141///3,4-Xylyl N-methylcarbamate///BIDD:ER0428///AC1L297H///CHEBI:35048///WCJYTPVNMWIZCG-UHFFFAOYSA-///WCJYTPVNMWIZCG-UHFFFAOYSA-N///ZINC2038307///AKOS006273043///2999840EDW///KB-55104///LS-50409///OR017716///OR191469///3,4-Dimethylphenyl methylcarbamate (9CI)///FT-0691991///C14579///Carbamic acid, 3,4-dimethylphenyl ester, N-methyl///InChI=1/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)",null,12967,"D","GenotypeAN2",-11340.5429658,4184.90392158,-2.70986937295,0.0422827761083,"202.0864@5.68",0.264399730804,5.68]
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major species at pH 7.3.","C10H13NO2",{"$nulls":3},"InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1","IRZQDMYEJPNDEN-CBAPKCEASA-N",{"$nulls":5},"CPD-15345",179.094628656,"(2S,3S)-2-amino-3-phenylbutanoic acid","InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)","IRZQDMYEJPNDEN-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1","IRZQDMYEJPNDEN-CBAPKCEASA-N",0,1,0,854352,"http://pubchem.ncbi.nlm.nih.gov/compound/854352","chebi///metacyc","(2S,3S)-2-amino-3-phenylbutanoic acid///(2S,3S)-3-methylphenylalanine///25488-25-9///AC1LGZI1///SCHEMBL5687563///(3S)-3-methyl-L-phenylalanine///(betaS)-beta-Methylphenylalanine///CHEBI:77031///ZINC406111///(betaS)-beta-methyl-L-phenylalanine///8578AH///AKOS025296208///AJ-22461///AK312988///AM007475///L-Phenylalanine, beta-methyl-, (betaS)-///(S,S)-2-AMINO-3-PHENYL-BUTYRIC ACID///C20895///erythro-(2S,3S)-2-amino-3-phenylbutanoic acid",null,50757,"CHEBI:77031///CHEBI:76864","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77031///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76864","A  non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the benzyl hydrogens is replaced by a methyl group (the 3S-stereoisomer).///An amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3S)-beta-methylphenylalanine; major species at pH 7.3.","C10H13NO2",{"$nulls":3},"InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1","IRZQDMYEJPNDEN-CBAPKCEASA-N",{"$nulls":5},"CPD-15345",179.094628656,"(2S,3S)-2-amino-3-phenylbutanoic acid","InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)","IRZQDMYEJPNDEN-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1","IRZQDMYEJPNDEN-CBAPKCEASA-N",0,1,0,854352,"http://pubchem.ncbi.nlm.nih.gov/compound/854352","chebi///metacyc","(2S,3S)-2-amino-3-phenylbutanoic acid///(2S,3S)-3-methylphenylalanine///25488-25-9///AC1LGZI1///SCHEMBL5687563///(3S)-3-methyl-L-phenylalanine///(betaS)-beta-Methylphenylalanine///CHEBI:77031///ZINC406111///(betaS)-beta-methyl-L-phenylalanine///8578AH///AKOS025296208///AJ-22461///AK312988///AM007475///L-Phenylalanine, beta-methyl-, (betaS)-///(S,S)-2-AMINO-3-PHENYL-BUTYRIC ACID///C20895///erythro-(2S,3S)-2-amino-3-phenylbutanoic acid",null,12967,"D","GenotypeAN2",-11340.5429658,4184.90392158,-2.70986937295,0.0422827761083,"202.0864@5.68",0.264399730804,5.68]
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(201.16416931152344, 17291.900390625), (201.99946594238281, 39147.28515625), (202.06887817382812, 5805.703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OBBCSXFCDPPXOL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.61168961577E-3,"OBBCSXFCDPPXOL-UHFFFAOYSA-N",85524,{"$nulls":3},"C7H11N3O4",{"$nulls":3},"InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3","OBBCSXFCDPPXOL-UHFFFAOYSA-N",{"$nulls":6},201.074955832,"Misonidazole","InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3","OBBCSXFCDPPXOL-UHFFFAOYSA-N","InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3","OBBCSXFCDPPXOL-UHFFFAOYSA-N",0,1,0,26105,"http://pubchem.ncbi.nlm.nih.gov/compound/26105","wikidata","Misonidazole///13551-87-6///Ro 7-0582///Misonidazol [INN-Spanish]///Misonidazolum [INN-Latin]///MLS003115361///CCRIS 1160///1-(2-Hydroxy-3-methoxypropyl)-2-nitroimidazole///1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol///SRI 1354///EINECS 236-931-6///NSC261037///alpha-(Methoxymethyl)-2-nitro-1H-imidazole-1-ethanol///NSC-261037///1-(2-NITRO-1-IMIDAZOLYL)-3-METHOXY-2-PROPANOL///1H-Imidazole-1-ethanol, alpha-(methoxymethyl)-2-nitro-///SR 1354///BRN 0613655///NSC-261,037///1-(2'-hydroxy-3'-methoxypropyl)-2-nitroimidazole///1-methoxy-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol///1H-Imidazole-1-ethanol, .alpha.-(methoxymethyl)-2-nitro-///Misonidazol///Misonidazolum///(+-)-Misonidazole///Misonidazole (USAN/INN)///AC1L1AF9///SCHEMBL51943///CHEMBL42161///Misonidazole [USAN:BAN:INN]///Misonidazole [USAN:INN:BAN]///OBBCSXFCDPPXOL-UHFFFAOYSA-N///Ro-70582///Ro-7-0582///NCGC00241115-01///AK314341///HE043383///HE307865///LS-78658///NCI60_002086///QC-10756///SMR001830939///D05052///.alpha.-(Methoxymethyl)-2-nitroimidazole-1-ethanol///Imidazole-1-ethanol, alpha-(methoxymethyl)-2-nitro-///Imidazole-1-ethanol, .alpha.-(methoxymethyl)-2-nitro-///95120-44-8",null,85524,{"$nulls":3},"C7H11N3O4",{"$nulls":3},"InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3","OBBCSXFCDPPXOL-UHFFFAOYSA-N",{"$nulls":6},201.074955832,"Misonidazole","InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3","OBBCSXFCDPPXOL-UHFFFAOYSA-N","InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3","OBBCSXFCDPPXOL-UHFFFAOYSA-N",0,1,0,26105,"http://pubchem.ncbi.nlm.nih.gov/compound/26105","wikidata","Misonidazole///13551-87-6///Ro 7-0582///Misonidazol [INN-Spanish]///Misonidazolum [INN-Latin]///MLS003115361///CCRIS 1160///1-(2-Hydroxy-3-methoxypropyl)-2-nitroimidazole///1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol///SRI 1354///EINECS 236-931-6///NSC261037///alpha-(Methoxymethyl)-2-nitro-1H-imidazole-1-ethanol///NSC-261037///1-(2-NITRO-1-IMIDAZOLYL)-3-METHOXY-2-PROPANOL///1H-Imidazole-1-ethanol, alpha-(methoxymethyl)-2-nitro-///SR 1354///BRN 0613655///NSC-261,037///1-(2'-hydroxy-3'-methoxypropyl)-2-nitroimidazole///1-methoxy-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol///1H-Imidazole-1-ethanol, .alpha.-(methoxymethyl)-2-nitro-///Misonidazol///Misonidazolum///(+-)-Misonidazole///Misonidazole (USAN/INN)///AC1L1AF9///SCHEMBL51943///CHEMBL42161///Misonidazole [USAN:BAN:INN]///Misonidazole [USAN:INN:BAN]///OBBCSXFCDPPXOL-UHFFFAOYSA-N///Ro-70582///Ro-7-0582///NCGC00241115-01///AK314341///HE043383///HE307865///LS-78658///NCI60_002086///QC-10756///SMR001830939///D05052///.alpha.-(Methoxymethyl)-2-nitroimidazole-1-ethanol///Imidazole-1-ethanol, alpha-(methoxymethyl)-2-nitro-///Imidazole-1-ethanol, .alpha.-(methoxymethyl)-2-nitro-///95120-44-8",null,12967,"D","GenotypeAN2",-11340.5429658,4184.90392158,-2.70986937295,0.0422827761083,"202.0864@5.68",0.264399730804,5.68]
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(118.06573486328125, 424713.34375), (119.06908416748047, 6254.4375), (128.04998779296875, 203172.171875), (129.05427551269531, 4887.85595703125), (130.06564331054688, 1132402.0), (131.06878662109375, 47689.59375), (132.04487609863281, 611519.125), (132.08154296875, 33403.60546875), (133.04873657226562, 7903.60693359375), (144.08128356933594, 35030.23828125), (146.06051635742188, 1160965.125), (146.96127319335938, 4402.36962890625), (147.06417846679688, 52301.34765625), (156.04440307617188, 4541.58349609375), (158.06034851074219, 5093.2646484375), (160.07620239257812, 152850.390625), (174.05555725097656, 385050.78125), (174.09046936035156, 39080.31640625), (175.058349609375, 17870.49609375), (179.9945068359375, 4546.41943359375), (198.092041015625, 4339.61279296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ODCWYMIRDDJXKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0133010812474,"ODCWYMIRDDJXKW-UHFFFAOYSA-N",86027,"CHEBI:27496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27496","A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6.","C7H12ClN5",{"$nulls":3},"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)","ODCWYMIRDDJXKW-UHFFFAOYSA-N",null,"C11172","http://www.genome.jp/dbget-bin/www_bget?C11172",null,null,"CPD-9355",201.078123064,"simazine","InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)","ODCWYMIRDDJXKW-UHFFFAOYSA-N","InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)","ODCWYMIRDDJXKW-UHFFFAOYSA-N",0,1,0,5216,"http://pubchem.ncbi.nlm.nih.gov/compound/5216","chebi///wikidata///metacyc","simazine///Gesatop///Princep///Simanex///122-34-9///Amizine///Aquazine///Batazina///Bitemol///Gesapun///Herbazin///Herbazin 50///Herboxy///Printop///Radocon///Radokor///Simadex///Symazine///Tafazine///Taphazine///Herbex///Zeapur///Primatol S///Aktinit S///Hungazin DT///Simazine 80W///Gesatop 50///Premazine///Gesaran///Simazin///Tafazine 50-W///Cekuzina-S///Primatel S///CAT (herbicide)///Yrodazin///Azotop///Triazine A 384///Geigy 27,692///Simatsin-neste///Herbatoxol S///2,4-Bis(ethylamino)-6-chloro-s-triazine///2-Chloro-4,6-bis(ethylamino)-s-triazine///6-Chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine///6-Chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine///2,4-Bis(ethylamino)-6-chloro-1,3,5-triazine///2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine///Bitemol S 50///Cekusima///Framed///Batazine FLO",null,86027,"CHEBI:27496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27496","A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6.","C7H12ClN5",{"$nulls":3},"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)","ODCWYMIRDDJXKW-UHFFFAOYSA-N",null,"C11172","http://www.genome.jp/dbget-bin/www_bget?C11172",null,null,"CPD-9355",201.078123064,"simazine","InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)","ODCWYMIRDDJXKW-UHFFFAOYSA-N","InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)","ODCWYMIRDDJXKW-UHFFFAOYSA-N",0,1,0,5216,"http://pubchem.ncbi.nlm.nih.gov/compound/5216","chebi///wikidata///metacyc","simazine///Gesatop///Princep///Simanex///122-34-9///Amizine///Aquazine///Batazina///Bitemol///Gesapun///Herbazin///Herbazin 50///Herboxy///Printop///Radocon///Radokor///Simadex///Symazine///Tafazine///Taphazine///Herbex///Zeapur///Primatol S///Aktinit S///Hungazin DT///Simazine 80W///Gesatop 50///Premazine///Gesaran///Simazin///Tafazine 50-W///Cekuzina-S///Primatel S///CAT (herbicide)///Yrodazin///Azotop///Triazine A 384///Geigy 27,692///Simatsin-neste///Herbatoxol S///2,4-Bis(ethylamino)-6-chloro-s-triazine///2-Chloro-4,6-bis(ethylamino)-s-triazine///6-Chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine///6-Chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine///2,4-Bis(ethylamino)-6-chloro-1,3,5-triazine///2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine///Bitemol S 50///Cekusima///Framed///Batazine FLO",null,12967,"D","GenotypeAN2",-11340.5429658,4184.90392158,-2.70986937295,0.0422827761083,"202.0864@5.68",0.264399730804,5.68]
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U373///Isopropyl-N-phenyl carbamate///UNII-Y647G714RY///HSDB 602///O-Isopropyl N-phenyl carbamate///Propham solution///CHEBI:82035",null,131531,"CHEBI:82035","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82035",null,"C10H13NO2",{"$nulls":3},"InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)","VXPLXMJHHKHSOA-UHFFFAOYSA-N",null,"C18887","http://www.genome.jp/dbget-bin/www_bget?C18887",{"$nulls":3},179.094628656,"Propham","InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)","VXPLXMJHHKHSOA-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)","VXPLXMJHHKHSOA-UHFFFAOYSA-N",0,1,0,24685,"http://pubchem.ncbi.nlm.nih.gov/compound/24685","chebi","Propham///Isopropyl phenylcarbamate///Collavin///Prophame///Triherbide///Tuberite///Agermin///Birgin///Profam///Tuberit///122-42-9///Tixit///Triherbide-Ipc///Isopropyl N-phenylcarbamate///Beet-Kleen///Chem-Hoe///Ban-Hoe///Isopropyl carbanilate///INPC///IPPC///Premalox///Usaf d-9///Isopropyl phenylcarbmate///Isopropyl phenyl urethane///Carbanilic acid, isopropyl ester///Iso.ppc.///N-Phenyl isopropyl carbamate///1-Methylethyl phenylcarbamate///o-Isopropyl N-phenylcarbamate///Isopropyl carbanilic acid ester///Isopropyl-N-phenylurethan///Isopropyl-N-fenyl-carbamaat///Isopropyl-N-phenyl-carbamat///Isopropil-N-fenil-carbammato///N-Phenylcarbamic acid, isopropyl ester///n-Phenylcarbamate d'isopropyle///Caswell No. 510///Propham [BSI:ISO]///ISO.PPC///Carbamic acid, phenyl-, 1-methylethyl ester///Prophame [ISO-French]///isopropyl phenyl carbamate///Isopropyl-N-phenylcarbamate///RCRA waste no. U373///Isopropyl-N-phenyl carbamate///UNII-Y647G714RY///HSDB 602///O-Isopropyl N-phenyl carbamate///Propham solution///CHEBI:82035",null,12967,"D","GenotypeAN2",-11340.5429658,4184.90392158,-2.70986937295,0.0422827761083,"202.0864@5.68",0.264399730804,5.68]
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4-aminobenzoate///Risocaine///94-12-2///Propylcain///Propaesin///Propazyl///Propesine///Raythesin///Keloform P///Propesin///Propyl p-aminobenzoate///4-(Propoxycarbonyl)aniline///n-Propyl 4-aminobenzoate///P-AMINOBENZOIC ACID, PROPYL ESTER///4-Aminobenzoic Acid Propyl Ester///4-aminobenzoic acid n-propyl ester///NSC-23516///Benzoic acid, p-amino-, propyl ester///Benzoic acid, 4-amino-, propyl ester///Propyl-p-aminobenzoate///Oxabiotic, component of///Propyl-p-amino benzoate///n-Propyl p-aminobenzoate///Risocainum [INN-Latin]///Risocaina [INN-Spanish]///UNII-5CQ88I59ZI///p-Aminobenzoic acid propyl ester///HSDB 2198///NSC23516///EINECS 202-306-1///NSC 23516///BRN 1211203///NCGC00160681-01///AI3-02759///DSSTox_CID_26299///DSSTox_RID_81524///DSSTox_GSID_46299///CAS-94-12-2///Risocainum///Risocaina///Risocaine (USAN)///Propesin (6CI)///Risocaine [USAN:INN]///n-Propyl-4-aminobenzoate///4-Aminobenzoic acid propyl///WLN: ZR DVO3///AC1L1O6D///Oprea1_851203///SCHEMBL118038///ACMC-20978m",null,79123,{"$nulls":3},"C10H13NO2",{"$nulls":3},"InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3","NBFQYHKHPBMJJV-UHFFFAOYSA-N",{"$nulls":6},179.094628656,"Propyl 4-aminobenzoate","InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3","NBFQYHKHPBMJJV-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3","NBFQYHKHPBMJJV-UHFFFAOYSA-N",0,1,0,7174,"http://pubchem.ncbi.nlm.nih.gov/compound/7174","wikidata","Propyl 4-aminobenzoate///Risocaine///94-12-2///Propylcain///Propaesin///Propazyl///Propesine///Raythesin///Keloform P///Propesin///Propyl p-aminobenzoate///4-(Propoxycarbonyl)aniline///n-Propyl 4-aminobenzoate///P-AMINOBENZOIC ACID, PROPYL ESTER///4-Aminobenzoic Acid Propyl Ester///4-aminobenzoic acid n-propyl ester///NSC-23516///Benzoic acid, p-amino-, propyl ester///Benzoic acid, 4-amino-, propyl ester///Propyl-p-aminobenzoate///Oxabiotic, component of///Propyl-p-amino benzoate///n-Propyl p-aminobenzoate///Risocainum [INN-Latin]///Risocaina [INN-Spanish]///UNII-5CQ88I59ZI///p-Aminobenzoic acid propyl ester///HSDB 2198///NSC23516///EINECS 202-306-1///NSC 23516///BRN 1211203///NCGC00160681-01///AI3-02759///DSSTox_CID_26299///DSSTox_RID_81524///DSSTox_GSID_46299///CAS-94-12-2///Risocainum///Risocaina///Risocaine (USAN)///Propesin (6CI)///Risocaine [USAN:INN]///n-Propyl-4-aminobenzoate///4-Aminobenzoic acid propyl///WLN: ZR DVO3///AC1L1O6D///Oprea1_851203///SCHEMBL118038///ACMC-20978m",null,12967,"D","GenotypeAN2",-11340.5429658,4184.90392158,-2.70986937295,0.0422827761083,"202.0864@5.68",0.264399730804,5.68]
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major species at pH 7.3.","C10H13NO2",{"$nulls":3},"InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1","SCIFESDRCALIIM-VIFPVBQESA-N",{"$nulls":6},179.094628656,"(2S)-2-(methylazaniumyl)-3-phenylpropanoate","InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)","SCIFESDRCALIIM-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1","SCIFESDRCALIIM-VIFPVBQESA-N",0,1,0,6951134,"http://pubchem.ncbi.nlm.nih.gov/compound/6951134","chebi","(2S)-2-(methylazaniumyl)-3-phenylpropanoate///AC1OCV6S///CHEBI:61883///(2S)-2-(methylammonio)-3-phenylpropanoate///FT-0634226///FT-0650103",null,111972,"CHEBI:43980///CHEBI:61883","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43980///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61883","A phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function.///Zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.","C10H13NO2",{"$nulls":3},"InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1","SCIFESDRCALIIM-VIFPVBQESA-N",{"$nulls":6},179.094628656,"(2S)-2-(methylazaniumyl)-3-phenylpropanoate","InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)","SCIFESDRCALIIM-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1","SCIFESDRCALIIM-VIFPVBQESA-N",0,1,0,6951134,"http://pubchem.ncbi.nlm.nih.gov/compound/6951134","chebi","(2S)-2-(methylazaniumyl)-3-phenylpropanoate///AC1OCV6S///CHEBI:61883///(2S)-2-(methylammonio)-3-phenylpropanoate///FT-0634226///FT-0650103",null,12967,"D","GenotypeAN2",-11340.5429658,4184.90392158,-2.70986937295,0.0422827761083,"202.0864@5.68",0.264399730804,5.68]
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[202,5.6143197,7891443,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.257522583007812, 3749.078125), (53.289432525634766, 3902.556396484375), (55.055244445800781, 10480.845703125), (55.935325622558594, 18339.978515625), (56.965812683105469, 35364.03125), (60.120285034179688, 3588.124755859375), (67.055419921875, 4967.26953125), (77.03936767578125, 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(137.05491638183594, 6027.6611328125), (144.08154296875, 31314.56640625), (145.1011962890625, 8160.95703125), (146.06045532226562, 1056078.375), (147.06376647949219, 42795.80859375), (148.56364440917969, 5023.359375), (153.40354919433594, 5148.7421875), (156.04512023925781, 7899.90625), (158.06085205078125, 23771.146484375), (158.07838439941406, 5433.32568359375), (160.07586669921875, 30734.08984375), (160.74343872070312, 4386.10009765625), (164.20060729980469, 4411.775390625), (169.01995849609375, 5010.70166015625), (174.05555725097656, 349715.28125), (174.09169006347656, 46290.7265625), (175.05831909179688, 10349.6123046875), (197.47991943359375, 4776.94384765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CVXBEEMKQHEXEN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.32972238874E-3,"CVXBEEMKQHEXEN-UHFFFAOYSA-N",18951,"CHEBI:3390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3390","A carbamate ester obtained by the formal condensation of  1-naphthol with methylcarbamic acid.","C12H11NO2",{"$nulls":3},"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)","CVXBEEMKQHEXEN-UHFFFAOYSA-N",null,"C07491","http://www.genome.jp/dbget-bin/www_bget?C07491",{"$nulls":3},201.078978592,"CARBARYL","InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)","CVXBEEMKQHEXEN-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)","CVXBEEMKQHEXEN-UHFFFAOYSA-N",0,1,0,6129,"http://pubchem.ncbi.nlm.nih.gov/compound/6129","chebi///wikidata","CARBARYL///Carbaril///Sevin///naphthalen-1-yl methylcarbamate///63-25-2///1-Naphthyl N-methylcarbamate///Carylderm///1-Naphthalenol, methylcarbamate///1-Naphthyl methylcarbamate///Karbaspray///Caprolin///Carbatox///Carbavur///Carpolin///Denapon///Dicarbam///Gamonil///Hexavin///Karbatox///Karbosep///Menaphtam///Seffein///Septene///Sevimol///Tricarnam///Arilat///Arylam///Atoxan///Monsur///Murvin///Panam///Pomex///Ravyon///Suleo///Vioxan///Dyna-carbyl///Crag sevin///Germain's///Carbatox-60///Karbatox 75///Carbamine///Carbomate///Bercema NMC50///Oltitox///Mugan///Vetox///N-Methyl-1-naphthyl carbamate///Compound 7744///1-Naphthol N-methylcarbamate///Dicarbament 23,969///Prosevor 85///Sevin 4///Cekubaryl///Devicarb///Karbaryl///Olititox///Crunch///Tercyl///Rylam///Savit///Toxan///Bug master///1-Naphthalenyl methylcarbamate///N-Methyl-alpha-naphthylurethan///OMS-29///Union Carbide 7,744///alpha-Naphthyl N-methylcarbamate///Carbatox-75///Karbaryl [Polish]///Noflo 5 vet///Karbatox zawiesinowy///1-Naphthyl-N-methylcarbamate///1-Naphthalenol methylcarbamate///Caswell No. 160///Carbarilum///Carbarilo///Experimental Insecticide 7744///NMC 50///Derbac///Sewin///naphthalen-1-yl N-methylcarbamate///Carbaryl solution///Methylcarbamate 1-naphthol///Carbaryl (sevin)///Carbatox 75///ENT-23969///N-Methyl-1-naftyl-carbamaat///N-Metil-1-naftil-carbammato///Carbaril [INN]///Methylcarbamic acid, 1-naphthyl ester///N-Methyl-1-naphthyl-carbamat///NAC (insecticide)///Carbaril [Italian]///Methylcarbamate 1-naphthalenol///UC 7744///N-Methylcarbamate de 1-naphtyle///C12H11NO2///1-naphthyl-methylcarbamat///Carbarilum [INN-Latin]///Carbarilo [INN-Spanish]///N-Methyl naphthylcarbamate///Naphthyl N-methylcarbamate///Latka 7744 [Czech]///NAC (VAN)///1-Naphthalenol, 1-(N-methylcarbamate)///Carbaryl [ANSI:BSI:ISO]///alpha-Naphthyl methylcarbamate///CCRIS 850///Carbamic acid, methyl-, 1-naphthyl ester///CHEMBL46917///UNII-R890C8J3N1///CHEBI:3390///HSDB 952///OMS 29///.alpha.-Naftyl-N-methylkarbamat///.alpha.-Naphthyl methylcarbamate///N-Methyl-alpha-Naphthylcarbamate///alpha-Naphthalenyl methylcarbamate///N-Methyl-.alpha.-naphthylurethan///O-(1-Naphthyl)-N-methylcarbamat///CVXBEEMKQHEXEN-UHFFFAOYSA-N///.alpha.-Naphthyl N-methylcarbamate///N-Methyl-.alpha.-naphthylcarbamate///.alpha.-Naphthalenyl methylcarbamate///EINECS 200-555-0///ENT 23969///NSC 27311///SBB008157///N-Methyl-1-naftyl-carbamaat [Dutch]///alpha-Naftyl-N-methylkarbamat [Czech]///ENT 23,969///EPA Pesticide Chemical Code 056801///1-Naphthyl-N-methyl-karbamat [German]///N-Methyl-1-naphthyl-carbamat [German]///N-Metil-1-naftil-carbammato [Italian]///BRN 1875862///NCGC00090680-01///N-Methylcarbamate de 1-naphtyle [French]///AI3-23969///DSSTox_CID_247///1-Naftylester kyseliny methylkarbaminove [Czech]///DSSTox_RID_75461///DSSTox_GSID_20247///N-methylnaphthyloxycarboxamide///CARBAMIC ACID, METHYL-, NAPHTHALENYL ESTER///CAS-63-25-2///11095-11-7///Clinicide///Thinsec///Tornado///Laivin///Adios///Sevin SL///Sevin (Carbaryl)///Carbaryl (BAN)///Karbaryl  [Polish]///Vetox 85///Union Carbide 7744///Latka 7744///AC1L1LUX///Maybridge3_000390///AC1Q40QV///AC1Q40QX///cid_6129///1-Naphtyl N-Methylcarbamate///Naphthalenol, methylcarbamate///WLN: L66J BOVM1///SCHEMBL26737///alpha-Naftyl-N-methylkarbamat///1-Naphthyl-N-methyl-karbamat///MLS000851157///BIDD:ER0592///36856_RIEDEL///442779_SUPELCO///45367_RIEDEL///559814_ALDRICH///AC1Q628T///Methylcarbamate, 1-naphthalenol///ZINC1090///alpha-naphthyl-N-methylcarbamate///36856_FLUKA///CVXBEEMKQHEXEN-UHFFFAOYSA-///HMS1432B16///HMS2809N24///R890C8J3N1///NSC27311///Naphthalenol, methylcarbamate (9CI)///Tox21_110994///Tox21_201836///Tox21_300854///AR-1C4847///BDBM50128572///CCG-41182///LS-272///NSC-27311///STL371215///ZINC00001090///Carbamic acid, N-methyl-1-naphthyl-///AKOS001115604///Tox21_110994_1///1-Naphthalenol, methylcarbamate (9CI)///FR-0975///MCULE-7779321694///NE10819///UC-7744///1-Naftylester kyseliny methylkarbaminove///IDI1_011777///Flea and tick powder [veterinary] (TN)///NCGC00090680-02///NCGC00090680-03///NCGC00090680-04///NCGC00090680-05///NCGC00090680-06///NCGC00254757-01///NCGC00259385-01///AJ-07959///AK112307///AN-41854///Carbamic acid, N-methyl,1-naphthyl ester///LS-50275///OR013284///OR275982///OR275983///OR275984///OR275985///SMR000457400///ZB000244///Methyl-carbamic acid naphthalen-1-yl ester///KB-258577///TR-021790///FT-0608122///FT-0664245///ST24031475///ST50409012///EN300-06105///C07491///Carbamic-14C acid, methyl-, 1-naphthyl ester///D07613///Carbamic acid, methyl-, 1-naphthyl ester (8CI)///1-Naphthyl N-methylcarbamateacid O,O-diethyl ester///I14-1441///SR-01000631277-1///T5233526///KID PEST PROJECT (CARBARYL) (SEE ALSO CARBARYL)///CARBAMIC-14C ACID,METHYL-, 1-NAPHTHALENYL ESTER (9CI)///11130-47-5///3197-92-0///51274-03-4///52001-89-5///InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",null,18951,"CHEBI:3390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3390","A carbamate ester obtained by the formal condensation of  1-naphthol with methylcarbamic acid.","C12H11NO2",{"$nulls":3},"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)","CVXBEEMKQHEXEN-UHFFFAOYSA-N",null,"C07491","http://www.genome.jp/dbget-bin/www_bget?C07491",{"$nulls":3},201.078978592,"CARBARYL","InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)","CVXBEEMKQHEXEN-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)","CVXBEEMKQHEXEN-UHFFFAOYSA-N",0,1,0,6129,"http://pubchem.ncbi.nlm.nih.gov/compound/6129","chebi///wikidata","CARBARYL///Carbaril///Sevin///naphthalen-1-yl methylcarbamate///63-25-2///1-Naphthyl N-methylcarbamate///Carylderm///1-Naphthalenol, methylcarbamate///1-Naphthyl methylcarbamate///Karbaspray///Caprolin///Carbatox///Carbavur///Carpolin///Denapon///Dicarbam///Gamonil///Hexavin///Karbatox///Karbosep///Menaphtam///Seffein///Septene///Sevimol///Tricarnam///Arilat///Arylam///Atoxan///Monsur///Murvin///Panam///Pomex///Ravyon///Suleo///Vioxan///Dyna-carbyl///Crag sevin///Germain's///Carbatox-60///Karbatox 75///Carbamine///Carbomate///Bercema NMC50///Oltitox///Mugan///Vetox///N-Methyl-1-naphthyl carbamate///Compound 7744///1-Naphthol N-methylcarbamate///Dicarbament 23,969///Prosevor 85///Sevin 4///Cekubaryl///Devicarb///Karbaryl///Olititox///Crunch///Tercyl///Rylam///Savit///Toxan///Bug master///1-Naphthalenyl methylcarbamate///N-Methyl-alpha-naphthylurethan///OMS-29///Union Carbide 7,744///alpha-Naphthyl N-methylcarbamate///Carbatox-75///Karbaryl [Polish]///Noflo 5 vet///Karbatox zawiesinowy///1-Naphthyl-N-methylcarbamate///1-Naphthalenol methylcarbamate///Caswell No. 160///Carbarilum///Carbarilo///Experimental Insecticide 7744///NMC 50///Derbac///Sewin///naphthalen-1-yl N-methylcarbamate///Carbaryl solution///Methylcarbamate 1-naphthol///Carbaryl (sevin)///Carbatox 75///ENT-23969///N-Methyl-1-naftyl-carbamaat///N-Metil-1-naftil-carbammato///Carbaril [INN]///Methylcarbamic acid, 1-naphthyl ester///N-Methyl-1-naphthyl-carbamat///NAC (insecticide)///Carbaril [Italian]///Methylcarbamate 1-naphthalenol///UC 7744///N-Methylcarbamate de 1-naphtyle///C12H11NO2///1-naphthyl-methylcarbamat///Carbarilum [INN-Latin]///Carbarilo [INN-Spanish]///N-Methyl naphthylcarbamate///Naphthyl N-methylcarbamate///Latka 7744 [Czech]///NAC (VAN)///1-Naphthalenol, 1-(N-methylcarbamate)///Carbaryl [ANSI:BSI:ISO]///alpha-Naphthyl methylcarbamate///CCRIS 850///Carbamic acid, methyl-, 1-naphthyl ester///CHEMBL46917///UNII-R890C8J3N1///CHEBI:3390///HSDB 952///OMS 29///.alpha.-Naftyl-N-methylkarbamat///.alpha.-Naphthyl methylcarbamate///N-Methyl-alpha-Naphthylcarbamate///alpha-Naphthalenyl methylcarbamate///N-Methyl-.alpha.-naphthylurethan///O-(1-Naphthyl)-N-methylcarbamat///CVXBEEMKQHEXEN-UHFFFAOYSA-N///.alpha.-Naphthyl N-methylcarbamate///N-Methyl-.alpha.-naphthylcarbamate///.alpha.-Naphthalenyl methylcarbamate///EINECS 200-555-0///ENT 23969///NSC 27311///SBB008157///N-Methyl-1-naftyl-carbamaat [Dutch]///alpha-Naftyl-N-methylkarbamat [Czech]///ENT 23,969///EPA Pesticide Chemical Code 056801///1-Naphthyl-N-methyl-karbamat [German]///N-Methyl-1-naphthyl-carbamat [German]///N-Metil-1-naftil-carbammato [Italian]///BRN 1875862///NCGC00090680-01///N-Methylcarbamate de 1-naphtyle [French]///AI3-23969///DSSTox_CID_247///1-Naftylester kyseliny methylkarbaminove [Czech]///DSSTox_RID_75461///DSSTox_GSID_20247///N-methylnaphthyloxycarboxamide///CARBAMIC ACID, METHYL-, NAPHTHALENYL ESTER///CAS-63-25-2///11095-11-7///Clinicide///Thinsec///Tornado///Laivin///Adios///Sevin SL///Sevin (Carbaryl)///Carbaryl (BAN)///Karbaryl  [Polish]///Vetox 85///Union Carbide 7744///Latka 7744///AC1L1LUX///Maybridge3_000390///AC1Q40QV///AC1Q40QX///cid_6129///1-Naphtyl N-Methylcarbamate///Naphthalenol, methylcarbamate///WLN: L66J BOVM1///SCHEMBL26737///alpha-Naftyl-N-methylkarbamat///1-Naphthyl-N-methyl-karbamat///MLS000851157///BIDD:ER0592///36856_RIEDEL///442779_SUPELCO///45367_RIEDEL///559814_ALDRICH///AC1Q628T///Methylcarbamate, 1-naphthalenol///ZINC1090///alpha-naphthyl-N-methylcarbamate///36856_FLUKA///CVXBEEMKQHEXEN-UHFFFAOYSA-///HMS1432B16///HMS2809N24///R890C8J3N1///NSC27311///Naphthalenol, methylcarbamate (9CI)///Tox21_110994///Tox21_201836///Tox21_300854///AR-1C4847///BDBM50128572///CCG-41182///LS-272///NSC-27311///STL371215///ZINC00001090///Carbamic acid, N-methyl-1-naphthyl-///AKOS001115604///Tox21_110994_1///1-Naphthalenol, methylcarbamate (9CI)///FR-0975///MCULE-7779321694///NE10819///UC-7744///1-Naftylester kyseliny methylkarbaminove///IDI1_011777///Flea and tick powder [veterinary] (TN)///NCGC00090680-02///NCGC00090680-03///NCGC00090680-04///NCGC00090680-05///NCGC00090680-06///NCGC00254757-01///NCGC00259385-01///AJ-07959///AK112307///AN-41854///Carbamic acid, N-methyl,1-naphthyl ester///LS-50275///OR013284///OR275982///OR275983///OR275984///OR275985///SMR000457400///ZB000244///Methyl-carbamic acid naphthalen-1-yl ester///KB-258577///TR-021790///FT-0608122///FT-0664245///ST24031475///ST50409012///EN300-06105///C07491///Carbamic-14C acid, methyl-, 1-naphthyl ester///D07613///Carbamic acid, methyl-, 1-naphthyl ester (8CI)///1-Naphthyl N-methylcarbamateacid O,O-diethyl ester///I14-1441///SR-01000631277-1///T5233526///KID PEST PROJECT (CARBARYL) (SEE ALSO CARBARYL)///CARBAMIC-14C ACID,METHYL-, 1-NAPHTHALENYL ESTER (9CI)///11130-47-5///3197-92-0///51274-03-4///52001-89-5///InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",null,12967,"D","GenotypeAN2",-11340.5429658,4184.90392158,-2.70986937295,0.0422827761083,"202.0864@5.68",0.264399730804,5.68]
[202,5.6143197,7891443,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.257522583007812, 3749.078125), (53.289432525634766, 3902.556396484375), (55.055244445800781, 10480.845703125), (55.935325622558594, 18339.978515625), (56.965812683105469, 35364.03125), (60.120285034179688, 3588.124755859375), (67.055419921875, 4967.26953125), (77.03936767578125, 6537.40380859375), (79.054985046386719, 7271.11279296875), (81.070602416992188, 8650.97265625), (88.229995727539062, 4614.8125), (89.109024047851562, 4121.81640625), (91.0550537109375, 34130.203125), (95.086463928222656, 7265.787109375), (96.046371459960938, 4325.30126953125), (97.008018493652344, 8011.43603515625), (102.09201049804688, 6789.22802734375), (103.05503845214844, 5665.310546875), (104.04988098144531, 17832.3984375), (114.03360748291016, 5019.46533203125), (116.03145599365234, 10150.3369140625), (117.05809020996094, 9219.818359375), (118.06571197509766, 358329.65625), (119.06896209716797, 6012.759765625), (121.04116058349609, 5025.705078125), (123.03892517089844, 6622.130859375), (128.04983520507812, 200535.328125), (128.95143127441406, 8005.5390625), (130.04574584960938, 20754.43359375), (130.06558227539062, 1036791.125), (131.06929016113281, 47635.34375), (132.04481506347656, 523166.90625), (132.08149719238281, 6313.17626953125), (133.04815673828125, 9337.85546875), (137.05491638183594, 6027.6611328125), (144.08154296875, 31314.56640625), (145.1011962890625, 8160.95703125), (146.06045532226562, 1056078.375), (147.06376647949219, 42795.80859375), (148.56364440917969, 5023.359375), (153.40354919433594, 5148.7421875), (156.04512023925781, 7899.90625), (158.06085205078125, 23771.146484375), (158.07838439941406, 5433.32568359375), (160.07586669921875, 30734.08984375), (160.74343872070312, 4386.10009765625), (164.20060729980469, 4411.775390625), (169.01995849609375, 5010.70166015625), (174.05555725097656, 349715.28125), (174.09169006347656, 46290.7265625), (175.05831909179688, 10349.6123046875), (197.47991943359375, 4776.94384765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CPJSUEIXXCENMM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00107220785168,"CPJSUEIXXCENMM-UHFFFAOYSA-N",17374,"CHEBI:8050","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8050","A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group.","C10H13NO2",{"$nulls":3},"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)","CPJSUEIXXCENMM-UHFFFAOYSA-N",null,"C07591","http://www.genome.jp/dbget-bin/www_bget?C07591",null,null,"CPD-15515",179.094628656,"phenacetin","InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)","CPJSUEIXXCENMM-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)","CPJSUEIXXCENMM-UHFFFAOYSA-N",0,1,0,4754,"http://pubchem.ncbi.nlm.nih.gov/compound/4754","chebi///wikidata///metacyc///gnps","phenacetin///Acetophenetidin///N-(4-Ethoxyphenyl)acetamide///Acetphenetidin///Acetophenetidine///Acetophenetin///62-44-2///Contradouleur///Achrocidin///Codempiral///Commotional///Contradol///p-Acetophenetidide///Phenacetine///Pyraphen///4-Ethoxyacetanilide///4'-Ethoxyacetanilide///p-Acetophenetidine///Fenacetina///Phenacetinum///Phenacitin///Phenazetin///Fenidina///Gelonida///Phenacet///Phenedina///Phenidin///Fenina///Kalmin///Phenin///p-Acetophenetide///p-Acetphenetidin///Acetamide, N-(4-ethoxyphenyl)-///p-Ethoxyacetanilide///Clistanol///Daprisal///Dolostop///Emprazil///Helvagit///Hocophen///Paramette///Phenazetina///Phenodyne///Pyrroxate///Quadronal///Salgydal///Sanalgine///Stellacyl///Synalogos///Tetracydin///Veganine///Anapac///Dasikon///Edrisal///Empiral///Epragen///Gewodin///Melabon///Pamprin///Seranex///Sinedal///Sinutab///Treupel///Aceto-4-phenetidine///Acetylphenetidin///Fenia///Malex///Tacol///Viden///Xaril///Bromo seltzer///Kafa///para-Phenacetin///Phenaphen plus///Robaxisal-ph///Super Anahist///Dasin ch///Emprazil-C///Acet-p-phenalide///Coryban-D///Paracetophenetidin///Acet-p-phenetidin///N-Acetyl-p-phenetidine///Thephorin A-C///1-Acetamido-4-ethoxybenzene///Buff-A-Comp///Para-acetphenetidin///Acetanilide, 4'-ethoxy-///Aceto-para-phenalide///p-Phenetidine, N-acetyl-///para-Acetophenetidide///Fiorinal///Saridon///Sinutabs///Aceto-para-phenetidide///Rcra waste number U187///Fenacetin [Czech]///para-Acetophenetidine///para-Ethoxyacetanilide///1-Acetyl-p-phenetidin///Fenacetin///N-Acetyl-4-ethoxyaniline///Fenacetina [INN-Spanish]///N-para-Ethoxyphenylacetamide///CCRIS 496///HSDB 3152///Acetamide, N-(4-ethoxyphenol)-///4-(Acetylamino)phenetole///N-Acetyl-para-phenetidine///Phenacetine [INN-French]///Phenacetinum [INN-Latin]///RCRA waste no. U187///UNII-ER0CTH01H9///p-Ethoxyanilid kyseliny octove [Czech]///BRN 1869238///Acetic acid amide, N-(4-ethoxyphenyl)-///N-(4-ethoxyphenyl)-acetamide///p-Ethoxyanilid kyseliny octove///AI3-00783///CHEBI:8050///N-[4-(ethyloxy)phenyl]acetamide///CPJSUEIXXCENMM-UHFFFAOYSA-N///Phenacetin-d5///NSC 7651///EINECS 200-533-0///CAS-62-44-2///NCGC00016281-06///DSSTox_CID_1116///DSSTox_RID_75948///Phenacetin-ring-UL-14C///DSSTox_GSID_21116///AE-848/04969036///Phenacetin [Analgesic mixtures containing phenacetin]///SMR000752916///Terracydin///paracetophentidin///Zactirin compound///p-Acetophenetitide///acet-p-phenal ide///Prestwick_862///4-Ethoxy-acetanilid///N-acetylphenetylamine///4-Ethoxy-acetanilide///ASA COMPOUND///Butigetic (Salt/Mix)///Spectrum_000782///Acetanilide, p-ethoxy-///Phenacetin (JAN/INN)///Phenacetin [INN:JAN]///N-Acetyl-p-ethoxyaniline///AC1L1IVN///Prestwick0_000533///Prestwick1_000533///Prestwick2_000533///Prestwick3_000533///Spectrum2_001940///Spectrum3_001404///Spectrum4_000515///Spectrum5_001902///p-Acetophenetidide (8CI)///N-Acetyl-4-ethoxyani line///AC1Q37RD///AC1Q37RE///WLN: 2OR DMV1///ER0CTH01H9///SCHEMBL23280///BSPBio_000545///BSPBio_003048///KBioGR_001089///KBioSS_001262///N-(4-ethoxyphenyl)ethanamide///Phenacetin [USP:INN:JAN]///ZINC602///MLS001304971///MLS002153862///MLS002303055///4-Ethoxy-1-acetylaminobenzene///77440_ALDRICH///A2500_SIGMA///ARONIS25011///CHEMBL16073///DivK1c_000580///P-A-C Compound (Salt/Mix)///SPECTRUM1500642///N-(4-Ethoxyphenyl) Acetamide///SPBio_001979///SPBio_002466///BPBio1_000601///GTPL7402///Acetamide,N-(4-ethoxyphenyl)-///77440_FLUKA///HMS501M22///KBio1_000580///KBio2_001262///KBio2_003830///KBio2_006398///KBio3_002268///NSC7651///314005_SIGMA///NINDS_000580///HMS1569L07///HMS1921M21///HMS2092E14///HMS2096L07///HMS2234P11///HMS3373I02///Pharmakon1600-01500642///4'-Ethoxyacetanilide-ring-UL-14C///HY-B0476///NSC-7651///Tox21_110347///Tox21_201926///Tox21_302895///BBL004038///BDBM50420191///CCG-39439///DNC000790///DNC001117///LS-269///MFCD00009094///NSC757401///STK011463///ZINC00000602///AKOS000370201///Tox21_110347_1///CS-2590///DB03783///MCULE-2069106916///NSC-757401///IDI1_000580///Acetamide, N-(4-ethoxyphenyl)- (9CI)///NCGC00016281-01///NCGC00016281-02///NCGC00016281-03///NCGC00016281-04///NCGC00016281-05///NCGC00016281-07///NCGC00016281-08///NCGC00016281-11///NCGC00091376-01///NCGC00091376-02///NCGC00091376-03///NCGC00091376-04///NCGC00091376-05///NCGC00256345-01///NCGC00259475-01///AK174284///AN-41841///OR011325///OR162413///OR278444///OR306023///OR328802///OR343714///S361///SC-18380///ZB000136///AB1009489///AB00052135///FT-0631277///P1669///ST45053771///T8098///BIM-0051571.0001///C07591///D00569///Imidazo[4,5-e][1, 4]diazapine nucleotide (I)///A833774///BRD-K38323065-001-05-8///InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12///N4E",null,17374,"CHEBI:8050","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8050","A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group.","C10H13NO2",{"$nulls":3},"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)","CPJSUEIXXCENMM-UHFFFAOYSA-N",null,"C07591","http://www.genome.jp/dbget-bin/www_bget?C07591",null,null,"CPD-15515",179.094628656,"phenacetin","InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)","CPJSUEIXXCENMM-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)","CPJSUEIXXCENMM-UHFFFAOYSA-N",0,1,0,4754,"http://pubchem.ncbi.nlm.nih.gov/compound/4754","chebi///wikidata///metacyc///gnps","phenacetin///Acetophenetidin///N-(4-Ethoxyphenyl)acetamide///Acetphenetidin///Acetophenetidine///Acetophenetin///62-44-2///Contradouleur///Achrocidin///Codempiral///Commotional///Contradol///p-Acetophenetidide///Phenacetine///Pyraphen///4-Ethoxyacetanilide///4'-Ethoxyacetanilide///p-Acetophenetidine///Fenacetina///Phenacetinum///Phenacitin///Phenazetin///Fenidina///Gelonida///Phenacet///Phenedina///Phenidin///Fenina///Kalmin///Phenin///p-Acetophenetide///p-Acetphenetidin///Acetamide, N-(4-ethoxyphenyl)-///p-Ethoxyacetanilide///Clistanol///Daprisal///Dolostop///Emprazil///Helvagit///Hocophen///Paramette///Phenazetina///Phenodyne///Pyrroxate///Quadronal///Salgydal///Sanalgine///Stellacyl///Synalogos///Tetracydin///Veganine///Anapac///Dasikon///Edrisal///Empiral///Epragen///Gewodin///Melabon///Pamprin///Seranex///Sinedal///Sinutab///Treupel///Aceto-4-phenetidine///Acetylphenetidin///Fenia///Malex///Tacol///Viden///Xaril///Bromo seltzer///Kafa///para-Phenacetin///Phenaphen plus///Robaxisal-ph///Super Anahist///Dasin ch///Emprazil-C///Acet-p-phenalide///Coryban-D///Paracetophenetidin///Acet-p-phenetidin///N-Acetyl-p-phenetidine///Thephorin A-C///1-Acetamido-4-ethoxybenzene///Buff-A-Comp///Para-acetphenetidin///Acetanilide, 4'-ethoxy-///Aceto-para-phenalide///p-Phenetidine, N-acetyl-///para-Acetophenetidide///Fiorinal///Saridon///Sinutabs///Aceto-para-phenetidide///Rcra waste number U187///Fenacetin [Czech]///para-Acetophenetidine///para-Ethoxyacetanilide///1-Acetyl-p-phenetidin///Fenacetin///N-Acetyl-4-ethoxyaniline///Fenacetina [INN-Spanish]///N-para-Ethoxyphenylacetamide///CCRIS 496///HSDB 3152///Acetamide, N-(4-ethoxyphenol)-///4-(Acetylamino)phenetole///N-Acetyl-para-phenetidine///Phenacetine [INN-French]///Phenacetinum [INN-Latin]///RCRA waste no. U187///UNII-ER0CTH01H9///p-Ethoxyanilid kyseliny octove [Czech]///BRN 1869238///Acetic acid amide, N-(4-ethoxyphenyl)-///N-(4-ethoxyphenyl)-acetamide///p-Ethoxyanilid kyseliny octove///AI3-00783///CHEBI:8050///N-[4-(ethyloxy)phenyl]acetamide///CPJSUEIXXCENMM-UHFFFAOYSA-N///Phenacetin-d5///NSC 7651///EINECS 200-533-0///CAS-62-44-2///NCGC00016281-06///DSSTox_CID_1116///DSSTox_RID_75948///Phenacetin-ring-UL-14C///DSSTox_GSID_21116///AE-848/04969036///Phenacetin [Analgesic mixtures containing phenacetin]///SMR000752916///Terracydin///paracetophentidin///Zactirin compound///p-Acetophenetitide///acet-p-phenal ide///Prestwick_862///4-Ethoxy-acetanilid///N-acetylphenetylamine///4-Ethoxy-acetanilide///ASA COMPOUND///Butigetic (Salt/Mix)///Spectrum_000782///Acetanilide, p-ethoxy-///Phenacetin (JAN/INN)///Phenacetin [INN:JAN]///N-Acetyl-p-ethoxyaniline///AC1L1IVN///Prestwick0_000533///Prestwick1_000533///Prestwick2_000533///Prestwick3_000533///Spectrum2_001940///Spectrum3_001404///Spectrum4_000515///Spectrum5_001902///p-Acetophenetidide (8CI)///N-Acetyl-4-ethoxyani line///AC1Q37RD///AC1Q37RE///WLN: 2OR DMV1///ER0CTH01H9///SCHEMBL23280///BSPBio_000545///BSPBio_003048///KBioGR_001089///KBioSS_001262///N-(4-ethoxyphenyl)ethanamide///Phenacetin [USP:INN:JAN]///ZINC602///MLS001304971///MLS002153862///MLS002303055///4-Ethoxy-1-acetylaminobenzene///77440_ALDRICH///A2500_SIGMA///ARONIS25011///CHEMBL16073///DivK1c_000580///P-A-C Compound (Salt/Mix)///SPECTRUM1500642///N-(4-Ethoxyphenyl) Acetamide///SPBio_001979///SPBio_002466///BPBio1_000601///GTPL7402///Acetamide,N-(4-ethoxyphenyl)-///77440_FLUKA///HMS501M22///KBio1_000580///KBio2_001262///KBio2_003830///KBio2_006398///KBio3_002268///NSC7651///314005_SIGMA///NINDS_000580///HMS1569L07///HMS1921M21///HMS2092E14///HMS2096L07///HMS2234P11///HMS3373I02///Pharmakon1600-01500642///4'-Ethoxyacetanilide-ring-UL-14C///HY-B0476///NSC-7651///Tox21_110347///Tox21_201926///Tox21_302895///BBL004038///BDBM50420191///CCG-39439///DNC000790///DNC001117///LS-269///MFCD00009094///NSC757401///STK011463///ZINC00000602///AKOS000370201///Tox21_110347_1///CS-2590///DB03783///MCULE-2069106916///NSC-757401///IDI1_000580///Acetamide, N-(4-ethoxyphenyl)- (9CI)///NCGC00016281-01///NCGC00016281-02///NCGC00016281-03///NCGC00016281-04///NCGC00016281-05///NCGC00016281-07///NCGC00016281-08///NCGC00016281-11///NCGC00091376-01///NCGC00091376-02///NCGC00091376-03///NCGC00091376-04///NCGC00091376-05///NCGC00256345-01///NCGC00259475-01///AK174284///AN-41841///OR011325///OR162413///OR278444///OR306023///OR328802///OR343714///S361///SC-18380///ZB000136///AB1009489///AB00052135///FT-0631277///P1669///ST45053771///T8098///BIM-0051571.0001///C07591///D00569///Imidazo[4,5-e][1, 4]diazapine nucleotide (I)///A833774///BRD-K38323065-001-05-8///InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12///N4E",null,12967,"D","GenotypeAN2",-11340.5429658,4184.90392158,-2.70986937295,0.0422827761083,"202.0864@5.68",0.264399730804,5.68]
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alpha-berbine.","C18H20N+",{"$nulls":3},"InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19?/m0/s1","YXEKXCPIKGSIDD-OYKVQYDMSA-N",{"$nulls":6},250.15902606,"(13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium","InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1","YXEKXCPIKGSIDD-UHFFFAOYSA-N","InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19?/m0/s1","YXEKXCPIKGSIDD-OYKVQYDMSA-N",0,1,1,24906318,"http://pubchem.ncbi.nlm.nih.gov/compound/24906318","chebi","(13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium///N-methyl-alpha-berbine///cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine///CHEBI:50538",null,151297,"CHEBI:50538","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50538","A quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine.","C18H20N+",{"$nulls":3},"InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19?/m0/s1","YXEKXCPIKGSIDD-OYKVQYDMSA-N",{"$nulls":6},250.15902606,"(13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium","InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1","YXEKXCPIKGSIDD-UHFFFAOYSA-N","InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19?/m0/s1","YXEKXCPIKGSIDD-OYKVQYDMSA-N",0,1,1,24906318,"http://pubchem.ncbi.nlm.nih.gov/compound/24906318","chebi","(13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium///N-methyl-alpha-berbine///cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine///CHEBI:50538",null,12313,"D","GenotypeAN2",80770.94859,6927.43661826,11.6595723701,{"v":8.15188035397e-05,"d":"8.15E-05"},"273.1500@7.35",0.00511519593976,7.35]
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201-041-9///NSC 93754///BRN 1293741///(3-beta,5-alpha,25R)-Spirostan-3-ol///5-alpha-Spirostan-3-beta-ol, (25R)-///Spirostan-3-ol, (3beta,5alpha,25R)-///5,6-Dihydrodiosgenin///Ambap77-60-1///CHEMBL43871///SCHEMBL330309///AC1L40Y8///CTK2H8067///GMBQZIIUCVWOCD-MFRNJXNGSA-N///KST-1A5093///ZINC8234227///ANW-58733///AR-1A2075///LMST01080009///Spirostan-3-ol, (3b,5a,25R)-///AKOS016002078///AK-68429///BT000719///PL008423///SC-18232///KB-205761///TC-147478///FT-0698961///ST24033957///X1242///5alpha-Spirostan-3beta-ol, (25R)- (8CI)///C08914///Q-201833///(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-TETRAMETHYL-5'-OXASPIRO[OXANE-2,6'-PENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOSANE]-16'-OL///(2aS,2'R,4S,5'R,6aS,6bS,8aS,8bR,9S,11aS,12aS,12bR)-5',6a,8a,9-Tetramethyldocosahydrospiro[naphtho[2',1'",null,9835,"D","GenotypeAN2",-116436.557292,36984.4506527,-3.14825704416,0.025428780161,"439.3062@7.69",0.20785879931,7.69]
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solution///LMST03020265///Calcitriol specified impurity A [EP]///1|A,25-Dihydroxyvitamin D2 solution///ZINC100031094///NCGC00179229-01///(5E)-1alpha,25-Dihydroxycholecalciferol///5,6-trans-1|A,25-Dihydroxyvitamin D3///HY-75041///1|A,25-Dihydroxy-5,6-trans-vitamin D3///5,6-trans-1alpha,25-Dihydroxyvitamin D3///AB0200125///1alpha,25-Dihydroxy-5,6-trans-vitamin D3///BRD-K27316855-001-02-6///(1S,3R,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///(5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol///(5E,7Z)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol///(5Z,7Z)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol///(1|A,3|A,5E,7E)- 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol///9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1alpha,3beta,5E,7E)-///(1R,3S,5E)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aS)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol///(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol///1,3-Cyclohexanediol, 4-methylene-5-((2E)-2-((1R,3aS,7aS)-octahydro-1-((1R)-5-hydroxy-1,5-dimethylhexyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3S,5E)-///83306-47-2",null,36327,{"$nulls":3},"C27H44O3",{"$nulls":3},"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22-,23-,24+,25+,27-/m1/s1","GMRQFYUYWCNGIN-DRQJEBLXSA-N",null,"C01673","http://www.genome.jp/dbget-bin/www_bget?C01673","LMST03020265","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020265","CALCITRIOL",416.329045268,"Calcitriol Impurities A","InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3","GMRQFYUYWCNGIN-UHFFFAOYSA-N","InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22-,23-,24+,25+,27-/m1/s1","GMRQFYUYWCNGIN-DRQJEBLXSA-N",0,1,0,5283740,"http://pubchem.ncbi.nlm.nih.gov/compound/5283740","lipidmaps///metacyc","Calcitriol Impurities A///UNII-I1L29CLX3C///I1L29CLX3C///1,25-Dihydroxy-5,6-trans-vitamin D3///(5E,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///(5E)-1alpha,25-dihydroxyvitamin D3 / (5E)-1alpha,25-dihydroxycholecalciferol///1,25-Dihydroxyvitamin D3///1|A,25-Dihydroxycholecalciferol///trans-Calcitriol///73837-24-8///5,6-trans-Calcitriol///AC1NR2X6///Calcitriol impurity A [EP]///BIDD:GT0500///1|A,25-Dihydroxyvitamin D3///CS-M0064///1|A,25-Dihydroxycalciferol solution///LMST03020265///Calcitriol specified impurity A [EP]///1|A,25-Dihydroxyvitamin D2 solution///ZINC100031094///NCGC00179229-01///(5E)-1alpha,25-Dihydroxycholecalciferol///5,6-trans-1|A,25-Dihydroxyvitamin D3///HY-75041///1|A,25-Dihydroxy-5,6-trans-vitamin D3///5,6-trans-1alpha,25-Dihydroxyvitamin D3///AB0200125///1alpha,25-Dihydroxy-5,6-trans-vitamin D3///BRD-K27316855-001-02-6///(1S,3R,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///(5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol///(5E,7Z)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol///(5Z,7Z)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol///(1|A,3|A,5E,7E)- 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol///9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, 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7,12-dihydroxy-, (7alpha,12alpha)-///(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-DIHYDROXY-2,15-DIMETHYL-14-[(2R)-6-METHYLHEPTAN-2-YL]TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-6-EN-5-ONE///(7R,8R,9S,10R,12S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7,12-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one///(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",null,123407,"CHEBI:28477","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28477",null,"C27H44O3",{"$nulls":3},"InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1","UQPYXHJTHPHOMM-NIBOIBLTSA-N",null,"C17339","http://www.genome.jp/dbget-bin/www_bget?C17339","LMST04030114","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST04030114","CPD-7237",416.329045268,"7alpha,12alpha-dihydroxy-4-cholesten-3-one","InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3","UQPYXHJTHPHOMM-UHFFFAOYSA-N","InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1","UQPYXHJTHPHOMM-NIBOIBLTSA-N",0,1,0,3081958,"http://pubchem.ncbi.nlm.nih.gov/compound/3081958","chebi///lipidmaps///metacyc","7alpha,12alpha-dihydroxy-4-cholesten-3-one///7alpha,12alpha-Dihydroxycholest-4-en-3-one///4-cholesten-7alpha,12alpha-diol-3-one///1254-03-1///7,12-Dihydroxycholest-4-en-3-one///CHEBI:28477///AC1MIXVM///SCHEMBL2105777///LMST04030114///ZINC13543181///Cholest-4-ene-7|A,12|A-diol-3-one///7|A,12|A-Dihydroxycholest-4-en-3-one///AN-48938///PL043675///7alpha,12alpha-Dihydroxy-5-cholesten-3-one///FT-0667096///C17339///(7|A,12|A)-7,12-Dihydroxycholest-4-en-3-one///Cholest-4-en-3-one, 7,12-dihydroxy-, (7alpha,12alpha)-///(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-DIHYDROXY-2,15-DIMETHYL-14-[(2R)-6-METHYLHEPTAN-2-YL]TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-6-EN-5-ONE///(7R,8R,9S,10R,12S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7,12-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one///(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",null,9835,"D","GenotypeAN2",-116436.557292,36984.4506527,-3.14825704416,0.025428780161,"439.3062@7.69",0.20785879931,7.69]
[439,8.1792147,285908.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.859443664550781, 1691.1976318359375), (53.817409515380859, 2261.09716796875), (57.485633850097656, 2215.082763671875), (59.022464752197266, 2334.037109375), (59.061264038085938, 2549.378173828125), (59.138530731201172, 1788.1756591796875), (69.715644836425781, 1853.9312744140625), (71.434783935546875, 2030.5069580078125), (78.068801879882812, 1969.595458984375), (79.562171936035156, 2230.004638671875), (87.214691162109375, 2269.1591796875), (88.806587219238281, 2185.14453125), (89.060516357421875, 2659.263671875), (96.131118774414062, 2388.616455078125), (119.31829071044922, 2501.719482421875), (133.08729553222656, 3033.637939453125), (316.646728515625, 2572.572021484375), (348.96923828125, 2616.953369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WVXOMPRLWLXFAP-DDMWTQRYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0056598800887,"WVXOMPRLWLXFAP-DDMWTQRYSA-N",137784,"CHEBI:71616///CHEBI:71567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71616///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71567","A cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent.///A steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.","C27H44O3",{"$nulls":3},"InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1","WVXOMPRLWLXFAP-DDMWTQRYSA-N",{"$nulls":3},"LMST04030219","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST04030219",null,416.329045268,"(25S)-cholestenoic acid","InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)","WVXOMPRLWLXFAP-UHFFFAOYSA-N","InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1","WVXOMPRLWLXFAP-DDMWTQRYSA-N",0,1,0,10001991,"http://pubchem.ncbi.nlm.nih.gov/compound/10001991","chebi///lipidmaps","(25S)-cholestenoic acid///(25S)-3beta-hydroxycholest-5-en-26-oic acid///CHEBI:71616///ZINC6036395///LMST04030219///(3beta,25S)-3-hydroxycholest-5-en-26-oic acid",null,137784,"CHEBI:71616///CHEBI:71567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71616///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71567","A cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent.///A steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.","C27H44O3",{"$nulls":3},"InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1","WVXOMPRLWLXFAP-DDMWTQRYSA-N",{"$nulls":3},"LMST04030219","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST04030219",null,416.329045268,"(25S)-cholestenoic acid","InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)","WVXOMPRLWLXFAP-UHFFFAOYSA-N","InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1","WVXOMPRLWLXFAP-DDMWTQRYSA-N",0,1,0,10001991,"http://pubchem.ncbi.nlm.nih.gov/compound/10001991","chebi///lipidmaps","(25S)-cholestenoic acid///(25S)-3beta-hydroxycholest-5-en-26-oic acid///CHEBI:71616///ZINC6036395///LMST04030219///(3beta,25S)-3-hydroxycholest-5-en-26-oic acid",null,9835,"D","GenotypeAN2",-116436.557292,36984.4506527,-3.14825704416,0.025428780161,"439.3062@7.69",0.20785879931,7.69]
[439,8.1792147,285908.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.859443664550781, 1691.1976318359375), (53.817409515380859, 2261.09716796875), (57.485633850097656, 2215.082763671875), (59.022464752197266, 2334.037109375), (59.061264038085938, 2549.378173828125), (59.138530731201172, 1788.1756591796875), (69.715644836425781, 1853.9312744140625), (71.434783935546875, 2030.5069580078125), (78.068801879882812, 1969.595458984375), (79.562171936035156, 2230.004638671875), (87.214691162109375, 2269.1591796875), (88.806587219238281, 2185.14453125), (89.060516357421875, 2659.263671875), (96.131118774414062, 2388.616455078125), (119.31829071044922, 2501.719482421875), (133.08729553222656, 3033.637939453125), (316.646728515625, 2572.572021484375), (348.96923828125, 2616.953369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WPWVACZRAWXVOS-DMKNHAEJSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.17170811974e-06,"d":"9.17E-06"},"WPWVACZRAWXVOS-DMKNHAEJSA-N",136161,{"$nulls":3},"C27H44O3",{"$nulls":3},"InChI=1S/C27H44O3/c1-18(2)7-5-8-19(3)24-12-13-25-20(9-6-14-27(24,25)4)15-26-23-16-22(28)11-10-21(23)17-29-30-26/h15,18-19,22,24-26,28H,5-14,16-17H2,1-4H3/b20-15+/t19-,22+,24-,25+,26-,27-/m1/s1","WPWVACZRAWXVOS-DMKNHAEJSA-N",{"$nulls":3},"LMST03020248","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020248",null,416.329045268,"(7E)-(3S,6R)-6,19-epidioxy-9,10-seco-5(10),7-cholestadien-3-ol","InChI=1S/C27H44O3/c1-18(2)7-5-8-19(3)24-12-13-25-20(9-6-14-27(24,25)4)15-26-23-16-22(28)11-10-21(23)17-29-30-26/h15,18-19,22,24-26,28H,5-14,16-17H2,1-4H3","WPWVACZRAWXVOS-UHFFFAOYSA-N","InChI=1S/C27H44O3/c1-18(2)7-5-8-19(3)24-12-13-25-20(9-6-14-27(24,25)4)15-26-23-16-22(28)11-10-21(23)17-29-30-26/h15,18-19,22,24-26,28H,5-14,16-17H2,1-4H3/b20-15+/t19-,22+,24-,25+,26-,27-/m1/s1","WPWVACZRAWXVOS-DMKNHAEJSA-N",0,1,0,9547430,"http://pubchem.ncbi.nlm.nih.gov/compound/9547430","lipidmaps","(7E)-(3S,6R)-6,19-epidioxy-9,10-seco-5(10),7-cholestadien-3-ol///(6R)-6,19-epidioxy-6,19-dihydrovitamin D3 / (6R)-6,19-epidioxy-6,19-dihydrocholecalciferol///LMST03020248",null,136161,{"$nulls":3},"C27H44O3",{"$nulls":3},"InChI=1S/C27H44O3/c1-18(2)7-5-8-19(3)24-12-13-25-20(9-6-14-27(24,25)4)15-26-23-16-22(28)11-10-21(23)17-29-30-26/h15,18-19,22,24-26,28H,5-14,16-17H2,1-4H3/b20-15+/t19-,22+,24-,25+,26-,27-/m1/s1","WPWVACZRAWXVOS-DMKNHAEJSA-N",{"$nulls":3},"LMST03020248","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020248",null,416.329045268,"(7E)-(3S,6R)-6,19-epidioxy-9,10-seco-5(10),7-cholestadien-3-ol","InChI=1S/C27H44O3/c1-18(2)7-5-8-19(3)24-12-13-25-20(9-6-14-27(24,25)4)15-26-23-16-22(28)11-10-21(23)17-29-30-26/h15,18-19,22,24-26,28H,5-14,16-17H2,1-4H3","WPWVACZRAWXVOS-UHFFFAOYSA-N","InChI=1S/C27H44O3/c1-18(2)7-5-8-19(3)24-12-13-25-20(9-6-14-27(24,25)4)15-26-23-16-22(28)11-10-21(23)17-29-30-26/h15,18-19,22,24-26,28H,5-14,16-17H2,1-4H3/b20-15+/t19-,22+,24-,25+,26-,27-/m1/s1","WPWVACZRAWXVOS-DMKNHAEJSA-N",0,1,0,9547430,"http://pubchem.ncbi.nlm.nih.gov/compound/9547430","lipidmaps","(7E)-(3S,6R)-6,19-epidioxy-9,10-seco-5(10),7-cholestadien-3-ol///(6R)-6,19-epidioxy-6,19-dihydrovitamin D3 / (6R)-6,19-epidioxy-6,19-dihydrocholecalciferol///LMST03020248",null,9835,"D","GenotypeAN2",-116436.557292,36984.4506527,-3.14825704416,0.025428780161,"439.3062@7.69",0.20785879931,7.69]
[254,2.7652742,2844613.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.475101470947266, 2139.635009765625), (55.876346588134766, 1788.540283203125), (55.934700012207031, 4204.68603515625), (59.368473052978516, 2110.29443359375), (59.823570251464844, 2219.041015625), (77.497650146484375, 1976.609619140625), (89.257644653320312, 2084.603759765625), (91.778274536132812, 1951.1873779296875), (99.578361511230469, 2321.766845703125), (105.55166625976562, 2075.00244140625), (115.46694183349609, 2370.11328125), (140.04924011230469, 3448.239501953125), (183.913330078125, 18756.740234375), (185.88433837890625, 2303.0205078125), (196.03886413574219, 3607.501708984375), (201.92234802246094, 12893.7197265625), (203.93753051757812, 3567.842041015625), (213.06663513183594, 78384.578125), (213.92312622070312, 91702.7421875), (214.06953430175781, 2831.2783203125), (219.93319702148438, 3568.876220703125), (231.93310546875, 36629.34765625), (236.94113159179688, 19028.349609375), (237.06655883789062, 1737524.625), (238.06997680664062, 133739.25)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_PJCFJNHVNWMRPD-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0536297842244,"PJCFJNHVNWMRPD-UHFFFAOYSA-N",94063,"CHEBI:67369","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67369","A member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata.","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3","PJCFJNHVNWMRPD-UHFFFAOYSA-N",{"$nulls":6},236.068473484,"STELLATIN","InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3","PJCFJNHVNWMRPD-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3","PJCFJNHVNWMRPD-UHFFFAOYSA-N",0,1,0,53322523,"http://pubchem.ncbi.nlm.nih.gov/compound/53322523","chebi","STELLATIN///CHEMBL1684136///UNII-816P6563TH///CHEBI:67369///816P6563TH///62995-11-3///6-Methoxyeugenin///Stellatin (C12)///CTK8J7126///BDBM50338661///5-Hydroxy-6,7-dimethoxy-2-methylchromone///5-hydroxy-6,7-dimethoxy-2-methyl-4H-chromen-4-one///5-Hydroxy-6,7-dimethoxy-2-methyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-methyl-",null,94063,"CHEBI:67369","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67369","A member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata.","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3","PJCFJNHVNWMRPD-UHFFFAOYSA-N",{"$nulls":6},236.068473484,"STELLATIN","InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3","PJCFJNHVNWMRPD-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3","PJCFJNHVNWMRPD-UHFFFAOYSA-N",0,1,0,53322523,"http://pubchem.ncbi.nlm.nih.gov/compound/53322523","chebi","STELLATIN///CHEMBL1684136///UNII-816P6563TH///CHEBI:67369///816P6563TH///62995-11-3///6-Methoxyeugenin///Stellatin (C12)///CTK8J7126///BDBM50338661///5-Hydroxy-6,7-dimethoxy-2-methylchromone///5-hydroxy-6,7-dimethoxy-2-methyl-4H-chromen-4-one///5-Hydroxy-6,7-dimethoxy-2-methyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-methyl-",null,8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
[254,2.7652742,2844613.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.475101470947266, 2139.635009765625), (55.876346588134766, 1788.540283203125), (55.934700012207031, 4204.68603515625), (59.368473052978516, 2110.29443359375), (59.823570251464844, 2219.041015625), (77.497650146484375, 1976.609619140625), (89.257644653320312, 2084.603759765625), (91.778274536132812, 1951.1873779296875), (99.578361511230469, 2321.766845703125), (105.55166625976562, 2075.00244140625), (115.46694183349609, 2370.11328125), (140.04924011230469, 3448.239501953125), (183.913330078125, 18756.740234375), (185.88433837890625, 2303.0205078125), (196.03886413574219, 3607.501708984375), (201.92234802246094, 12893.7197265625), (203.93753051757812, 3567.842041015625), (213.06663513183594, 78384.578125), (213.92312622070312, 91702.7421875), (214.06953430175781, 2831.2783203125), (219.93319702148438, 3568.876220703125), (231.93310546875, 36629.34765625), (236.94113159179688, 19028.349609375), (237.06655883789062, 1737524.625), (238.06997680664062, 133739.25)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZRXPLYVMTOLAPG-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0540934215849,"ZRXPLYVMTOLAPG-UHFFFAOYSA-N",177096,null,null,"No description","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-16-8-4-3-6-7(13)5-9(17-2)12(15)10(6)11(8)14/h3-5,13-15H,1-2H3","ZRXPLYVMTOLAPG-UHFFFAOYSA-N",{"$nulls":6},236.068473484,"Untitled","InChI=1S/C12H12O5/c1-16-8-4-3-6-7(13)5-9(17-2)12(15)10(6)11(8)14/h3-5,13-15H,1-2H3","ZRXPLYVMTOLAPG-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-16-8-4-3-6-7(13)5-9(17-2)12(15)10(6)11(8)14/h3-5,13-15H,1-2H3","ZRXPLYVMTOLAPG-UHFFFAOYSA-N",0,0,0,{"$nulls":5},177096,null,null,"No description","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-16-8-4-3-6-7(13)5-9(17-2)12(15)10(6)11(8)14/h3-5,13-15H,1-2H3","ZRXPLYVMTOLAPG-UHFFFAOYSA-N",{"$nulls":6},236.068473484,"Untitled","InChI=1S/C12H12O5/c1-16-8-4-3-6-7(13)5-9(17-2)12(15)10(6)11(8)14/h3-5,13-15H,1-2H3","ZRXPLYVMTOLAPG-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-16-8-4-3-6-7(13)5-9(17-2)12(15)10(6)11(8)14/h3-5,13-15H,1-2H3","ZRXPLYVMTOLAPG-UHFFFAOYSA-N",0,0,0,{"$nulls":5},8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
[254,2.7781775,2345585.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.933170318603516, 1873.912109375), (55.935447692871094, 36092.24609375), (56.442337036132812, 1938.4317626953125), (84.960281372070312, 3595.81298828125), (85.633407592773438, 2353.499755859375), (95.086868286132812, 2104.161865234375), (100.50643157958984, 2148.890380859375), (116.05001068115234, 2306.773681640625), (140.04994201660156, 74696.390625), (141.05337524414062, 2195.013916015625), (144.04490661621094, 8995.798828125), (168.04476928710938, 61478.4375), (169.05131530761719, 4084.52978515625), (182.05996704101562, 3006.542236328125), (183.912841796875, 18190.587890625), (185.07125854492188, 3459.725341796875), (185.92839050292969, 7662.4521484375), (186.05499267578125, 26589.03515625), (186.93650817871094, 4379.27099609375), (193.804443359375, 2149.68994140625), (196.03988647460938, 30998.517578125), (201.92318725585938, 16000.271484375), (203.93878173828125, 23591.490234375), (209.07121276855469, 4322.4404296875), (212.03433227539062, 4021.344970703125), (213.06645202636719, 52754.75390625), (213.92341613769531, 41625.578125), (219.93449401855469, 4646.185546875), (231.93312072753906, 16158.8076171875), (236.94007873535156, 5107.62060546875), (237.06655883789062, 926652.5625), (238.06976318359375, 71299.546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNZSCKMZMWYBGM-ZCFIWIBFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0760849783838,"DNZSCKMZMWYBGM-ZCFIWIBFSA-N",167152,null,null,"No description","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-6-5-8-7(11(14)16-2)3-4-9(13)10(8)12(15)17-6/h3-4,6,13H,5H2,1-2H3/t6-/m1/s1","DNZSCKMZMWYBGM-ZCFIWIBFSA-N",{"$nulls":6},236.068473484,"Untitled","InChI=1S/C12H12O5/c1-6-5-8-7(11(14)16-2)3-4-9(13)10(8)12(15)17-6/h3-4,6,13H,5H2,1-2H3","DNZSCKMZMWYBGM-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-6-5-8-7(11(14)16-2)3-4-9(13)10(8)12(15)17-6/h3-4,6,13H,5H2,1-2H3/t6-/m1/s1","DNZSCKMZMWYBGM-ZCFIWIBFSA-N",0,0,0,{"$nulls":5},167152,null,null,"No description","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-6-5-8-7(11(14)16-2)3-4-9(13)10(8)12(15)17-6/h3-4,6,13H,5H2,1-2H3/t6-/m1/s1","DNZSCKMZMWYBGM-ZCFIWIBFSA-N",{"$nulls":6},236.068473484,"Untitled","InChI=1S/C12H12O5/c1-6-5-8-7(11(14)16-2)3-4-9(13)10(8)12(15)17-6/h3-4,6,13H,5H2,1-2H3","DNZSCKMZMWYBGM-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-6-5-8-7(11(14)16-2)3-4-9(13)10(8)12(15)17-6/h3-4,6,13H,5H2,1-2H3/t6-/m1/s1","DNZSCKMZMWYBGM-ZCFIWIBFSA-N",0,0,0,{"$nulls":5},8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
[254,2.7781775,2345585.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.933170318603516, 1873.912109375), (55.935447692871094, 36092.24609375), (56.442337036132812, 1938.4317626953125), (84.960281372070312, 3595.81298828125), (85.633407592773438, 2353.499755859375), (95.086868286132812, 2104.161865234375), (100.50643157958984, 2148.890380859375), (116.05001068115234, 2306.773681640625), (140.04994201660156, 74696.390625), (141.05337524414062, 2195.013916015625), (144.04490661621094, 8995.798828125), (168.04476928710938, 61478.4375), (169.05131530761719, 4084.52978515625), (182.05996704101562, 3006.542236328125), (183.912841796875, 18190.587890625), (185.07125854492188, 3459.725341796875), (185.92839050292969, 7662.4521484375), (186.05499267578125, 26589.03515625), (186.93650817871094, 4379.27099609375), (193.804443359375, 2149.68994140625), (196.03988647460938, 30998.517578125), (201.92318725585938, 16000.271484375), (203.93878173828125, 23591.490234375), (209.07121276855469, 4322.4404296875), (212.03433227539062, 4021.344970703125), (213.06645202636719, 52754.75390625), (213.92341613769531, 41625.578125), (219.93449401855469, 4646.185546875), (231.93312072753906, 16158.8076171875), (236.94007873535156, 5107.62060546875), (237.06655883789062, 926652.5625), (238.06976318359375, 71299.546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_WTHYSOXPCHPBOG-ONEGZZNKSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0714424686533,"WTHYSOXPCHPBOG-ONEGZZNKSA-N",137084,{"$nulls":3},"C12H12O5","HMDB33096","http://www.hmdb.ca/metabolites/HMDB33096",null,"InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+","WTHYSOXPCHPBOG-ONEGZZNKSA-N",{"$nulls":6},236.068473484,"Apional","InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3","WTHYSOXPCHPBOG-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+","WTHYSOXPCHPBOG-ONEGZZNKSA-N",0,1,0,9942770,"http://pubchem.ncbi.nlm.nih.gov/compound/9942770","hmdb","Apional///SCHEMBL7197726///(2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal",null,137084,{"$nulls":3},"C12H12O5","HMDB33096","http://www.hmdb.ca/metabolites/HMDB33096",null,"InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+","WTHYSOXPCHPBOG-ONEGZZNKSA-N",{"$nulls":6},236.068473484,"Apional","InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3","WTHYSOXPCHPBOG-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+","WTHYSOXPCHPBOG-ONEGZZNKSA-N",0,1,0,9942770,"http://pubchem.ncbi.nlm.nih.gov/compound/9942770","hmdb","Apional///SCHEMBL7197726///(2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal",null,8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
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0.00054857990946]",0.0668818814345,"IHKNVZISLLDMOR-GQCTYLIASA-N",48189,"CHEBI:86582","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86582","An acetate ester obtained by the formal condensation of the phenolic group of ferulic acid with acetic acid.","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+","IHKNVZISLLDMOR-GQCTYLIASA-N",{"$nulls":6},236.068473484,"Acetylferulic acid","InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)","IHKNVZISLLDMOR-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+","IHKNVZISLLDMOR-GQCTYLIASA-N",0,1,0,5354677,"http://pubchem.ncbi.nlm.nih.gov/compound/5354677","chebi","Acetylferulic acid///4-Acetoxy-3-methoxycinnamic acid///3-Methoxy-4-acetoxycinnamic acid///2596-47-6///3-(4-acetoxy-3-methoxyphenyl)acrylic acid///Cinnamic acid, 4-acetoxy-3-methoxy-///Acetylated ferulic acid///SBB016646///CHEBI:86582///IHKNVZISLLDMOR-GQCTYLIASA-N///Cinnamic acid, 4-hydroxy-3-methoxy-, acetate///2-Propenoic acid, 3-(4-(acetyloxy)-3-methoxyphenyl)-///trans-3-[4-acetyloxy-3-methoxyphenyl]-2-propenoic acid///(2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-enoic acid///(2E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid///2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-///bmse010048///AC1NS62O///AC1Q5T8V///CHEMBL33539///SCHEMBL111271///ZINC156089///NSC16957///2184AB///AR-1E6739///NSC 16957///NSC-16957///AKOS000304792///4-ACETOXY-3-METHOXYCINNAMICACID///AJ-13692///AK112242///OR005981///OR138181///AI3-23455///TC-169125///FT-0617387///ST50329704///(E)-3-(4-acetoxy-3-methoxyphenyl)acrylic acid///A818110///I01-3527///(E)-3-(4-acetoxy-3-methoxy-phenyl)prop-2-enoic acid///(E)-3-(4-acetyloxy-3-methoxy-phenyl)prop-2-enoic acid///(E)-3-(4-acetyloxy-3-methoxyphenyl)-2-propenoic acid///(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid///(2E)-3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid #///34749-55-8",null,48189,"CHEBI:86582","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86582","An acetate ester obtained by the formal condensation of the phenolic group of ferulic acid with acetic acid.","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+","IHKNVZISLLDMOR-GQCTYLIASA-N",{"$nulls":6},236.068473484,"Acetylferulic acid","InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)","IHKNVZISLLDMOR-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+","IHKNVZISLLDMOR-GQCTYLIASA-N",0,1,0,5354677,"http://pubchem.ncbi.nlm.nih.gov/compound/5354677","chebi","Acetylferulic acid///4-Acetoxy-3-methoxycinnamic acid///3-Methoxy-4-acetoxycinnamic acid///2596-47-6///3-(4-acetoxy-3-methoxyphenyl)acrylic acid///Cinnamic acid, 4-acetoxy-3-methoxy-///Acetylated ferulic acid///SBB016646///CHEBI:86582///IHKNVZISLLDMOR-GQCTYLIASA-N///Cinnamic acid, 4-hydroxy-3-methoxy-, acetate///2-Propenoic acid, 3-(4-(acetyloxy)-3-methoxyphenyl)-///trans-3-[4-acetyloxy-3-methoxyphenyl]-2-propenoic acid///(2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-enoic acid///(2E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid///2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-///bmse010048///AC1NS62O///AC1Q5T8V///CHEMBL33539///SCHEMBL111271///ZINC156089///NSC16957///2184AB///AR-1E6739///NSC 16957///NSC-16957///AKOS000304792///4-ACETOXY-3-METHOXYCINNAMICACID///AJ-13692///AK112242///OR005981///OR138181///AI3-23455///TC-169125///FT-0617387///ST50329704///(E)-3-(4-acetoxy-3-methoxyphenyl)acrylic acid///A818110///I01-3527///(E)-3-(4-acetoxy-3-methoxy-phenyl)prop-2-enoic acid///(E)-3-(4-acetyloxy-3-methoxy-phenyl)prop-2-enoic acid///(E)-3-(4-acetyloxy-3-methoxyphenyl)-2-propenoic acid///(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid///(2E)-3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid #///34749-55-8",null,8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
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[254,2.7781775,2345585.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.933170318603516, 1873.912109375), (55.935447692871094, 36092.24609375), (56.442337036132812, 1938.4317626953125), (84.960281372070312, 3595.81298828125), (85.633407592773438, 2353.499755859375), (95.086868286132812, 2104.161865234375), (100.50643157958984, 2148.890380859375), (116.05001068115234, 2306.773681640625), (140.04994201660156, 74696.390625), (141.05337524414062, 2195.013916015625), (144.04490661621094, 8995.798828125), (168.04476928710938, 61478.4375), (169.05131530761719, 4084.52978515625), (182.05996704101562, 3006.542236328125), (183.912841796875, 18190.587890625), (185.07125854492188, 3459.725341796875), (185.92839050292969, 7662.4521484375), (186.05499267578125, 26589.03515625), (186.93650817871094, 4379.27099609375), (193.804443359375, 2149.68994140625), (196.03988647460938, 30998.517578125), (201.92318725585938, 16000.271484375), (203.93878173828125, 23591.490234375), (209.07121276855469, 4322.4404296875), (212.03433227539062, 4021.344970703125), (213.06645202636719, 52754.75390625), (213.92341613769531, 41625.578125), (219.93449401855469, 4646.185546875), (231.93312072753906, 16158.8076171875), (236.94007873535156, 5107.62060546875), (237.06655883789062, 926652.5625), (238.06976318359375, 71299.546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_CBRPTHQFXQJGOV-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.066896964839,"CBRPTHQFXQJGOV-UHFFFAOYSA-N",14093,"CHEBI:68198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68198","A natural product found in Arthrinium sacchari. ","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-5-7(14)3-8(15)11-10(5)6(2)9(4-13)17-12(11)16/h3,13-15H,4H2,1-2H3","CBRPTHQFXQJGOV-UHFFFAOYSA-N",{"$nulls":6},236.068473484,"DECARBOXYHYDROXYCITRINONE","InChI=1S/C12H12O5/c1-5-7(14)3-8(15)11-10(5)6(2)9(4-13)17-12(11)16/h3,13-15H,4H2,1-2H3","CBRPTHQFXQJGOV-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-5-7(14)3-8(15)11-10(5)6(2)9(4-13)17-12(11)16/h3,13-15H,4H2,1-2H3","CBRPTHQFXQJGOV-UHFFFAOYSA-N",0,1,0,53388140,"http://pubchem.ncbi.nlm.nih.gov/compound/53388140","chebi","DECARBOXYHYDROXYCITRINONE///CHEBI:68198///CHEMBL1812033///6,8-dihydroxy-3-(hydroxymethyl)-4,5-dimethylisochromen-1-one",null,14093,"CHEBI:68198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68198","A natural product found in Arthrinium sacchari. ","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-5-7(14)3-8(15)11-10(5)6(2)9(4-13)17-12(11)16/h3,13-15H,4H2,1-2H3","CBRPTHQFXQJGOV-UHFFFAOYSA-N",{"$nulls":6},236.068473484,"DECARBOXYHYDROXYCITRINONE","InChI=1S/C12H12O5/c1-5-7(14)3-8(15)11-10(5)6(2)9(4-13)17-12(11)16/h3,13-15H,4H2,1-2H3","CBRPTHQFXQJGOV-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-5-7(14)3-8(15)11-10(5)6(2)9(4-13)17-12(11)16/h3,13-15H,4H2,1-2H3","CBRPTHQFXQJGOV-UHFFFAOYSA-N",0,1,0,53388140,"http://pubchem.ncbi.nlm.nih.gov/compound/53388140","chebi","DECARBOXYHYDROXYCITRINONE///CHEBI:68198///CHEMBL1812033///6,8-dihydroxy-3-(hydroxymethyl)-4,5-dimethylisochromen-1-one",null,8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
[254,2.7781775,2345585.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.933170318603516, 1873.912109375), (55.935447692871094, 36092.24609375), (56.442337036132812, 1938.4317626953125), (84.960281372070312, 3595.81298828125), (85.633407592773438, 2353.499755859375), (95.086868286132812, 2104.161865234375), (100.50643157958984, 2148.890380859375), (116.05001068115234, 2306.773681640625), (140.04994201660156, 74696.390625), (141.05337524414062, 2195.013916015625), (144.04490661621094, 8995.798828125), (168.04476928710938, 61478.4375), (169.05131530761719, 4084.52978515625), (182.05996704101562, 3006.542236328125), (183.912841796875, 18190.587890625), (185.07125854492188, 3459.725341796875), (185.92839050292969, 7662.4521484375), (186.05499267578125, 26589.03515625), (186.93650817871094, 4379.27099609375), (193.804443359375, 2149.68994140625), (196.03988647460938, 30998.517578125), (201.92318725585938, 16000.271484375), (203.93878173828125, 23591.490234375), (209.07121276855469, 4322.4404296875), (212.03433227539062, 4021.344970703125), (213.06645202636719, 52754.75390625), (213.92341613769531, 41625.578125), (219.93449401855469, 4646.185546875), (231.93312072753906, 16158.8076171875), (236.94007873535156, 5107.62060546875), (237.06655883789062, 926652.5625), (238.06976318359375, 71299.546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_CXMRDTYDEINMSY-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0560488342442,"CXMRDTYDEINMSY-UHFFFAOYSA-N",19319,"CHEBI:71292///CHEBI:71303","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71292///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71303","A 3-oxo monocarboxylic acid that is 3-oxopent-4-enoic acid substituted at position 5 by a 4-hydroxy-3-methoxyphenyl group.///A 3-oxo monocarboxylic acid anion that is the conjugate base of feruloylacetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)","CXMRDTYDEINMSY-UHFFFAOYSA-N",{"$nulls":6},236.068473484,"feruloylacetate(1-)///feruloylacetic acid","InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)","CXMRDTYDEINMSY-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)","CXMRDTYDEINMSY-UHFFFAOYSA-N",0,1,0,null,null,"chebi","(4-hydroxy-3-methoxycinnamoyl)acetate///feruloyl-beta-keto acid///(4-hydroxy-3-methoxycinnamoyl)acetate",null,19319,"CHEBI:71292///CHEBI:71303","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71292///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71303","A 3-oxo monocarboxylic acid that is 3-oxopent-4-enoic acid substituted at position 5 by a 4-hydroxy-3-methoxyphenyl group.///A 3-oxo monocarboxylic acid anion that is the conjugate base of feruloylacetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)","CXMRDTYDEINMSY-UHFFFAOYSA-N",{"$nulls":6},236.068473484,"feruloylacetate(1-)///feruloylacetic acid","InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)","CXMRDTYDEINMSY-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)","CXMRDTYDEINMSY-UHFFFAOYSA-N",0,1,0,null,null,"chebi","(4-hydroxy-3-methoxycinnamoyl)acetate///feruloyl-beta-keto acid///(4-hydroxy-3-methoxycinnamoyl)acetate",null,8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
[254,2.7781775,2345585.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.933170318603516, 1873.912109375), (55.935447692871094, 36092.24609375), (56.442337036132812, 1938.4317626953125), (84.960281372070312, 3595.81298828125), (85.633407592773438, 2353.499755859375), (95.086868286132812, 2104.161865234375), (100.50643157958984, 2148.890380859375), (116.05001068115234, 2306.773681640625), (140.04994201660156, 74696.390625), (141.05337524414062, 2195.013916015625), (144.04490661621094, 8995.798828125), (168.04476928710938, 61478.4375), (169.05131530761719, 4084.52978515625), (182.05996704101562, 3006.542236328125), (183.912841796875, 18190.587890625), (185.07125854492188, 3459.725341796875), (185.92839050292969, 7662.4521484375), (186.05499267578125, 26589.03515625), (186.93650817871094, 4379.27099609375), (193.804443359375, 2149.68994140625), (196.03988647460938, 30998.517578125), (201.92318725585938, 16000.271484375), (203.93878173828125, 23591.490234375), (209.07121276855469, 4322.4404296875), (212.03433227539062, 4021.344970703125), (213.06645202636719, 52754.75390625), (213.92341613769531, 41625.578125), (219.93449401855469, 4646.185546875), (231.93312072753906, 16158.8076171875), (236.94007873535156, 5107.62060546875), (237.06655883789062, 926652.5625), (238.06976318359375, 71299.546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BCZKTDKYLNZIAC-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0843011290023,"BCZKTDKYLNZIAC-UHFFFAOYSA-N",188409,null,null,"No description","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-6-4-7-5-8(13)10(15-2)11(16-3)9(7)12(14)17-6/h4-5,13H,1-3H3","BCZKTDKYLNZIAC-UHFFFAOYSA-N",{"$nulls":6},236.068473484,"Untitled","InChI=1S/C12H12O5/c1-6-4-7-5-8(13)10(15-2)11(16-3)9(7)12(14)17-6/h4-5,13H,1-3H3","BCZKTDKYLNZIAC-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-6-4-7-5-8(13)10(15-2)11(16-3)9(7)12(14)17-6/h4-5,13H,1-3H3","BCZKTDKYLNZIAC-UHFFFAOYSA-N",0,0,0,{"$nulls":5},188409,null,null,"No description","C12H12O5",{"$nulls":3},"InChI=1S/C12H12O5/c1-6-4-7-5-8(13)10(15-2)11(16-3)9(7)12(14)17-6/h4-5,13H,1-3H3","BCZKTDKYLNZIAC-UHFFFAOYSA-N",{"$nulls":6},236.068473484,"Untitled","InChI=1S/C12H12O5/c1-6-4-7-5-8(13)10(15-2)11(16-3)9(7)12(14)17-6/h4-5,13H,1-3H3","BCZKTDKYLNZIAC-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-6-4-7-5-8(13)10(15-2)11(16-3)9(7)12(14)17-6/h4-5,13H,1-3H3","BCZKTDKYLNZIAC-UHFFFAOYSA-N",0,0,0,{"$nulls":5},8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
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0.00054857990946]",{"v":4.31684872729e-07,"d":"4.32E-07"},"PXSOHRWMIRDKMP-UHFFFAOYSA-N",97699,"CHEBI:27090","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27090","A member of the class of benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups.","C12H13N3O2",{"$nulls":3},"InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2","PXSOHRWMIRDKMP-UHFFFAOYSA-N",null,"C19542","http://www.genome.jp/dbget-bin/www_bget?C19542",{"$nulls":3},231.100776656,"TRIAZIQUONE","InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2","PXSOHRWMIRDKMP-UHFFFAOYSA-N","InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2","PXSOHRWMIRDKMP-UHFFFAOYSA-N",0,1,0,6235,"http://pubchem.ncbi.nlm.nih.gov/compound/6235","chebi///wikidata","TRIAZIQUONE///Trenimon///Trisethyleneiminoquinone///Triazichon///Triaziquinone///Triaziquon///Oncoredox///Oncovedex///Prenimon///Treninon///Riker 601///TEIB///Triethyleneaminobenzoquinone///Triethyleneiminobenzoquinone///Bayer 3231///Triethyleniminobenzoquinone///Triaziquonum///Tris(ethyleneimino)benzoquinone///Tris(aziridinyl)-p-benzoquinone///Trisaethyleniminobenzochinon///Tris(1-aziridinyl)-p-benzoquinone///BAY 3231///68-76-8///Triazicuona///Triaziquinonum///Triazoquinone///Trenimone///NSC-29215///p-Benzoquinone, tris(1-aziridinyl)-///2,3,5-Tris(ethylenimino)benzoquinone///2,3,5-Ethylenimine-1,4-benzoquinone///2,5-Cyclohexadiene-1,4-dione, 2,3,5-tris(1-aziridinyl)-///Triazichon [German]///2,3,5-Tris(1-aziridino)-p-benzoquinone///2,3,5-Tris(ethylenimino)-p-benzoquinone///2,3,5-Triethyleneimino-1,4-benzoquinone///2,3,5-Tris(aziridino)-1,4-benzoquinone///Tris(aziridinyl)-para-benzoquinone///2,3,5-Tris(ethylenimino)-1,4-benzoquinone///A 163///Triaziquone [INN:BAN]///2,3,5-Trisethyleneiminobenzoquinone///Triaziquonum [INN-Latin]///2,3,5-Triethyleneimino-p-benzoquinone///Triazicuona [INN-Spanish]///UNII-F3D5D9P25I///2,3,5-Tris(1-aziridinyl)-p-benzoquinone///2,3,5-Tri-(1-aziridinyl)-p-benzoquinone///2,3,5-Tris(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione///CCRIS 1288",null,97699,"CHEBI:27090","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27090","A member of the class of benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups.","C12H13N3O2",{"$nulls":3},"InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2","PXSOHRWMIRDKMP-UHFFFAOYSA-N",null,"C19542","http://www.genome.jp/dbget-bin/www_bget?C19542",{"$nulls":3},231.100776656,"TRIAZIQUONE","InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2","PXSOHRWMIRDKMP-UHFFFAOYSA-N","InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2","PXSOHRWMIRDKMP-UHFFFAOYSA-N",0,1,0,6235,"http://pubchem.ncbi.nlm.nih.gov/compound/6235","chebi///wikidata","TRIAZIQUONE///Trenimon///Trisethyleneiminoquinone///Triazichon///Triaziquinone///Triaziquon///Oncoredox///Oncovedex///Prenimon///Treninon///Riker 601///TEIB///Triethyleneaminobenzoquinone///Triethyleneiminobenzoquinone///Bayer 3231///Triethyleniminobenzoquinone///Triaziquonum///Tris(ethyleneimino)benzoquinone///Tris(aziridinyl)-p-benzoquinone///Trisaethyleniminobenzochinon///Tris(1-aziridinyl)-p-benzoquinone///BAY 3231///68-76-8///Triazicuona///Triaziquinonum///Triazoquinone///Trenimone///NSC-29215///p-Benzoquinone, tris(1-aziridinyl)-///2,3,5-Tris(ethylenimino)benzoquinone///2,3,5-Ethylenimine-1,4-benzoquinone///2,5-Cyclohexadiene-1,4-dione, 2,3,5-tris(1-aziridinyl)-///Triazichon [German]///2,3,5-Tris(1-aziridino)-p-benzoquinone///2,3,5-Tris(ethylenimino)-p-benzoquinone///2,3,5-Triethyleneimino-1,4-benzoquinone///2,3,5-Tris(aziridino)-1,4-benzoquinone///Tris(aziridinyl)-para-benzoquinone///2,3,5-Tris(ethylenimino)-1,4-benzoquinone///A 163///Triaziquone [INN:BAN]///2,3,5-Trisethyleneiminobenzoquinone///Triaziquonum [INN-Latin]///2,3,5-Triethyleneimino-p-benzoquinone///Triazicuona [INN-Spanish]///UNII-F3D5D9P25I///2,3,5-Tris(1-aziridinyl)-p-benzoquinone///2,3,5-Tri-(1-aziridinyl)-p-benzoquinone///2,3,5-Tris(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione///CCRIS 1288",null,8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
[254,2.7781775,2345585.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.933170318603516, 1873.912109375), (55.935447692871094, 36092.24609375), (56.442337036132812, 1938.4317626953125), (84.960281372070312, 3595.81298828125), (85.633407592773438, 2353.499755859375), (95.086868286132812, 2104.161865234375), (100.50643157958984, 2148.890380859375), (116.05001068115234, 2306.773681640625), (140.04994201660156, 74696.390625), (141.05337524414062, 2195.013916015625), (144.04490661621094, 8995.798828125), (168.04476928710938, 61478.4375), (169.05131530761719, 4084.52978515625), (182.05996704101562, 3006.542236328125), (183.912841796875, 18190.587890625), (185.07125854492188, 3459.725341796875), (185.92839050292969, 7662.4521484375), (186.05499267578125, 26589.03515625), (186.93650817871094, 4379.27099609375), (193.804443359375, 2149.68994140625), (196.03988647460938, 30998.517578125), (201.92318725585938, 16000.271484375), (203.93878173828125, 23591.490234375), (209.07121276855469, 4322.4404296875), (212.03433227539062, 4021.344970703125), (213.06645202636719, 52754.75390625), (213.92341613769531, 41625.578125), (219.93449401855469, 4646.185546875), (231.93312072753906, 16158.8076171875), (236.94007873535156, 5107.62060546875), (237.06655883789062, 926652.5625), (238.06976318359375, 71299.546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MUUKBLUCRRGACD-GDNBJRDFSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.11672984945E-4,"MUUKBLUCRRGACD-GDNBJRDFSA-N",186312,null,null,"No description","C12H13N3O2",{"$nulls":3},"InChI=1S/C12H13N3O2/c1-13-11-6-10(15-4-5-16)8-2-3-14-7-9(8)12(11)17/h2-3,6-7,13,16H,4-5H2,1H3/b15-10-","MUUKBLUCRRGACD-GDNBJRDFSA-N",{"$nulls":6},231.100776656,"Untitled","InChI=1S/C12H13N3O2/c1-13-11-6-10(15-4-5-16)8-2-3-14-7-9(8)12(11)17/h2-3,6-7,13,16H,4-5H2,1H3","MUUKBLUCRRGACD-UHFFFAOYSA-N","InChI=1S/C12H13N3O2/c1-13-11-6-10(15-4-5-16)8-2-3-14-7-9(8)12(11)17/h2-3,6-7,13,16H,4-5H2,1H3/b15-10-","MUUKBLUCRRGACD-GDNBJRDFSA-N",0,0,0,{"$nulls":5},186312,null,null,"No description","C12H13N3O2",{"$nulls":3},"InChI=1S/C12H13N3O2/c1-13-11-6-10(15-4-5-16)8-2-3-14-7-9(8)12(11)17/h2-3,6-7,13,16H,4-5H2,1H3/b15-10-","MUUKBLUCRRGACD-GDNBJRDFSA-N",{"$nulls":6},231.100776656,"Untitled","InChI=1S/C12H13N3O2/c1-13-11-6-10(15-4-5-16)8-2-3-14-7-9(8)12(11)17/h2-3,6-7,13,16H,4-5H2,1H3","MUUKBLUCRRGACD-UHFFFAOYSA-N","InChI=1S/C12H13N3O2/c1-13-11-6-10(15-4-5-16)8-2-3-14-7-9(8)12(11)17/h2-3,6-7,13,16H,4-5H2,1H3/b15-10-","MUUKBLUCRRGACD-GDNBJRDFSA-N",0,0,0,{"$nulls":5},8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
[254,2.7781775,2345585.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.933170318603516, 1873.912109375), (55.935447692871094, 36092.24609375), (56.442337036132812, 1938.4317626953125), (84.960281372070312, 3595.81298828125), (85.633407592773438, 2353.499755859375), (95.086868286132812, 2104.161865234375), (100.50643157958984, 2148.890380859375), (116.05001068115234, 2306.773681640625), (140.04994201660156, 74696.390625), (141.05337524414062, 2195.013916015625), (144.04490661621094, 8995.798828125), (168.04476928710938, 61478.4375), (169.05131530761719, 4084.52978515625), (182.05996704101562, 3006.542236328125), (183.912841796875, 18190.587890625), (185.07125854492188, 3459.725341796875), (185.92839050292969, 7662.4521484375), (186.05499267578125, 26589.03515625), (186.93650817871094, 4379.27099609375), (193.804443359375, 2149.68994140625), (196.03988647460938, 30998.517578125), (201.92318725585938, 16000.271484375), (203.93878173828125, 23591.490234375), (209.07121276855469, 4322.4404296875), (212.03433227539062, 4021.344970703125), (213.06645202636719, 52754.75390625), (213.92341613769531, 41625.578125), (219.93449401855469, 4646.185546875), (231.93312072753906, 16158.8076171875), (236.94007873535156, 5107.62060546875), (237.06655883789062, 926652.5625), (238.06976318359375, 71299.546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XKFPYPQQHFEXRZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00208228757933,"XKFPYPQQHFEXRZ-UHFFFAOYSA-N",141493,"CHEBI:93635","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:93635",null,"C12H13N3O2","HMDB15377","http://www.hmdb.ca/metabolites/HMDB15377",null,"InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)","XKFPYPQQHFEXRZ-UHFFFAOYSA-N",null,"D02580","http://www.genome.jp/dbget-bin/www_bget?D02580",null,null,"CPD-17676",231.100776656,"isocarboxazid","InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)","XKFPYPQQHFEXRZ-UHFFFAOYSA-N","InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)","XKFPYPQQHFEXRZ-UHFFFAOYSA-N",0,1,0,3759,"http://pubchem.ncbi.nlm.nih.gov/compound/3759","chebi///wikidata///metacyc///gnps///hmdb","isocarboxazid///Enerzer///Marplan///Isocarboxazide///Isocarbonazid///Benazide///59-63-2///Isocarbossazide///Marplon///Isocarboxyzid///Maraplan///N'-Benzyl-5-methylisoxazole-3-carbohydrazide///Isocarboxazida///Isocarboxazidum///BMIH///Isocarbossazide [DCIT]///Isocarboxazide [INN-French]///Isocarboxazidum [INN-Latin]///Isocarboxazida [INN-Spanish]///Isocarboxizid///Ro 5-0831///Ro 5-0831/1///Marplan (TN)///NSC 169893///CCRIS 9178///Isocarboxazid (INN)///MLS003106729///N'-Benzyl N-methyl-5-isoxazolecarboxylhydrazide-3///3-Isoxazolecarboxylic acid, 5-methyl-, 2-(phenylmethyl)hydrazide///5-Methyl-3-isoxazolecarboxylic acid 2-benzylhydrazide///UNII-34237V843T///AC1L1GNE///Prestwick0_000795///Prestwick1_000795///Prestwick2_000795///Prestwick3_000795///EINECS 200-438-4///Isocarboxazid [INN:BAN]///N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide///BRN 0201295///CAS-59-63-2///NCGC00016267-01///BSPBio_000930///SPBio_002869///MLS002154005///3-Isoxazolecarboxylic acid, 5-methyl-, 2-benzylhydrazide///BPBio1_001024///CHEMBL1201168///WLN: T5NOJ C1 EVMM1R///HMS1570O12",null,141493,"CHEBI:93635","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:93635",null,"C12H13N3O2","HMDB15377","http://www.hmdb.ca/metabolites/HMDB15377",null,"InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)","XKFPYPQQHFEXRZ-UHFFFAOYSA-N",null,"D02580","http://www.genome.jp/dbget-bin/www_bget?D02580",null,null,"CPD-17676",231.100776656,"isocarboxazid","InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)","XKFPYPQQHFEXRZ-UHFFFAOYSA-N","InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)","XKFPYPQQHFEXRZ-UHFFFAOYSA-N",0,1,0,3759,"http://pubchem.ncbi.nlm.nih.gov/compound/3759","chebi///wikidata///metacyc///gnps///hmdb","isocarboxazid///Enerzer///Marplan///Isocarboxazide///Isocarbonazid///Benazide///59-63-2///Isocarbossazide///Marplon///Isocarboxyzid///Maraplan///N'-Benzyl-5-methylisoxazole-3-carbohydrazide///Isocarboxazida///Isocarboxazidum///BMIH///Isocarbossazide [DCIT]///Isocarboxazide [INN-French]///Isocarboxazidum [INN-Latin]///Isocarboxazida [INN-Spanish]///Isocarboxizid///Ro 5-0831///Ro 5-0831/1///Marplan (TN)///NSC 169893///CCRIS 9178///Isocarboxazid (INN)///MLS003106729///N'-Benzyl N-methyl-5-isoxazolecarboxylhydrazide-3///3-Isoxazolecarboxylic acid, 5-methyl-, 2-(phenylmethyl)hydrazide///5-Methyl-3-isoxazolecarboxylic acid 2-benzylhydrazide///UNII-34237V843T///AC1L1GNE///Prestwick0_000795///Prestwick1_000795///Prestwick2_000795///Prestwick3_000795///EINECS 200-438-4///Isocarboxazid [INN:BAN]///N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide///BRN 0201295///CAS-59-63-2///NCGC00016267-01///BSPBio_000930///SPBio_002869///MLS002154005///3-Isoxazolecarboxylic acid, 5-methyl-, 2-benzylhydrazide///BPBio1_001024///CHEMBL1201168///WLN: T5NOJ C1 EVMM1R///HMS1570O12",null,8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
[254,2.7781775,2345585.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.933170318603516, 1873.912109375), (55.935447692871094, 36092.24609375), (56.442337036132812, 1938.4317626953125), (84.960281372070312, 3595.81298828125), (85.633407592773438, 2353.499755859375), (95.086868286132812, 2104.161865234375), (100.50643157958984, 2148.890380859375), (116.05001068115234, 2306.773681640625), (140.04994201660156, 74696.390625), (141.05337524414062, 2195.013916015625), (144.04490661621094, 8995.798828125), (168.04476928710938, 61478.4375), (169.05131530761719, 4084.52978515625), (182.05996704101562, 3006.542236328125), (183.912841796875, 18190.587890625), (185.07125854492188, 3459.725341796875), (185.92839050292969, 7662.4521484375), (186.05499267578125, 26589.03515625), (186.93650817871094, 4379.27099609375), (193.804443359375, 2149.68994140625), (196.03988647460938, 30998.517578125), (201.92318725585938, 16000.271484375), (203.93878173828125, 23591.490234375), (209.07121276855469, 4322.4404296875), (212.03433227539062, 4021.344970703125), (213.06645202636719, 52754.75390625), (213.92341613769531, 41625.578125), (219.93449401855469, 4646.185546875), (231.93312072753906, 16158.8076171875), (236.94007873535156, 5107.62060546875), (237.06655883789062, 926652.5625), (238.06976318359375, 71299.546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFVRBYKKGGDPAJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.87789915152e-08,"d":"2.88E-08"},"XFVRBYKKGGDPAJ-UHFFFAOYSA-N",140384,{"$nulls":3},"C12H13N3O2",{"$nulls":3},"InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2","XFVRBYKKGGDPAJ-UHFFFAOYSA-N",{"$nulls":6},231.100776656,"Farampator","InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2","XFVRBYKKGGDPAJ-UHFFFAOYSA-N","InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2","XFVRBYKKGGDPAJ-UHFFFAOYSA-N",0,1,0,4118151,"http://pubchem.ncbi.nlm.nih.gov/compound/4118151","wikidata","Farampator///Org-24448///UNII-7X6P5N8K2L///Org 24448///AC1N3TWK///Farampator (USAN/INN)///CX-691///1-(Benzofurazan-5-ylcarbonyl)piperidine///Oprea1_823716///7X6P5N8K2L///CHEMBL1276138///CX 691///211735-76-1///D04131///2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone///Piperidine, 1-(2,1,3-benzoxadiazol-5-ylcarbonyl)-///224047-75-0///CID4118151///Farampator [USAN:INN]///SCHEMBL677135///XFVRBYKKGGDPAJ-UHFFFAOYSA-N///CX691///DCL000801///HE324819///5-(Piperidinocarbonyl)-2,1,3-benzooxadiazole///1-(2,1,3-Benzoxadiazol-5-ylcarbonyl)piperidine",null,140384,{"$nulls":3},"C12H13N3O2",{"$nulls":3},"InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2","XFVRBYKKGGDPAJ-UHFFFAOYSA-N",{"$nulls":6},231.100776656,"Farampator","InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2","XFVRBYKKGGDPAJ-UHFFFAOYSA-N","InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2","XFVRBYKKGGDPAJ-UHFFFAOYSA-N",0,1,0,4118151,"http://pubchem.ncbi.nlm.nih.gov/compound/4118151","wikidata","Farampator///Org-24448///UNII-7X6P5N8K2L///Org 24448///AC1N3TWK///Farampator (USAN/INN)///CX-691///1-(Benzofurazan-5-ylcarbonyl)piperidine///Oprea1_823716///7X6P5N8K2L///CHEMBL1276138///CX 691///211735-76-1///D04131///2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone///Piperidine, 1-(2,1,3-benzoxadiazol-5-ylcarbonyl)-///224047-75-0///CID4118151///Farampator [USAN:INN]///SCHEMBL677135///XFVRBYKKGGDPAJ-UHFFFAOYSA-N///CX691///DCL000801///HE324819///5-(Piperidinocarbonyl)-2,1,3-benzooxadiazole///1-(2,1,3-Benzoxadiazol-5-ylcarbonyl)piperidine",null,8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
[254,2.7781775,2345585.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.933170318603516, 1873.912109375), (55.935447692871094, 36092.24609375), (56.442337036132812, 1938.4317626953125), (84.960281372070312, 3595.81298828125), (85.633407592773438, 2353.499755859375), (95.086868286132812, 2104.161865234375), (100.50643157958984, 2148.890380859375), (116.05001068115234, 2306.773681640625), (140.04994201660156, 74696.390625), (141.05337524414062, 2195.013916015625), (144.04490661621094, 8995.798828125), (168.04476928710938, 61478.4375), (169.05131530761719, 4084.52978515625), (182.05996704101562, 3006.542236328125), (183.912841796875, 18190.587890625), (185.07125854492188, 3459.725341796875), (185.92839050292969, 7662.4521484375), (186.05499267578125, 26589.03515625), (186.93650817871094, 4379.27099609375), (193.804443359375, 2149.68994140625), (196.03988647460938, 30998.517578125), (201.92318725585938, 16000.271484375), (203.93878173828125, 23591.490234375), (209.07121276855469, 4322.4404296875), (212.03433227539062, 4021.344970703125), (213.06645202636719, 52754.75390625), (213.92341613769531, 41625.578125), (219.93449401855469, 4646.185546875), (231.93312072753906, 16158.8076171875), (236.94007873535156, 5107.62060546875), (237.06655883789062, 926652.5625), (238.06976318359375, 71299.546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSJBSKRPKADYRQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00043491669368,"WSJBSKRPKADYRQ-UHFFFAOYSA-N",136820,"CHEBI:83526","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83526","A  pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone.","C12H13N3O2",{"$nulls":3},"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)","WSJBSKRPKADYRQ-UHFFFAOYSA-N",{"$nulls":6},231.100776656,"4-Formylaminoantipyrine","InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)","WSJBSKRPKADYRQ-UHFFFAOYSA-N","InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)","WSJBSKRPKADYRQ-UHFFFAOYSA-N",0,1,0,72666,"http://pubchem.ncbi.nlm.nih.gov/compound/72666","chebi","4-Formylaminoantipyrine///1672-58-8///N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide///Formamide, N-antipyrinyl-///NSC 60565///(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide///N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)formamide///AG-690/12869770///N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide///1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylformamide///N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)carboxamide///4-Formamidoantipyrine///N-Antipyrinylformamide///N-antipyrinyl formamide///4-Formylamino Antipyrine///4-(Formylamino)antipyrine///UNII-63DKU1M0XK///AC1L2IG2///AC1Q6IH1///63DKU1M0XK///Oprea1_056999///Oprea1_347608///AC1Q403I///SCHEMBL6812409///CHEBI:83526///CTK7I1566///HMS1673G16///ZINC301550///NSC60565///EINECS 216-808-3///5360AD///AR-1J7061///NSC-60565///SBB097764///STK993651///ZINC00301550///AKOS000633307///MCULE-4865850721///WLN: T5NNVJ A1 BR& DMVH E1///AJ-19081///AK-63291///BAS 01025526///HE049860///FT-0648425///ST50244241///Z-0084///W-109692///4-Carboxamido-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazole-3-one///Formamide,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-///N-(2,3-2H-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)formamide",null,136820,"CHEBI:83526","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83526","A  pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone.","C12H13N3O2",{"$nulls":3},"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)","WSJBSKRPKADYRQ-UHFFFAOYSA-N",{"$nulls":6},231.100776656,"4-Formylaminoantipyrine","InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)","WSJBSKRPKADYRQ-UHFFFAOYSA-N","InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)","WSJBSKRPKADYRQ-UHFFFAOYSA-N",0,1,0,72666,"http://pubchem.ncbi.nlm.nih.gov/compound/72666","chebi","4-Formylaminoantipyrine///1672-58-8///N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide///Formamide, N-antipyrinyl-///NSC 60565///(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide///N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)formamide///AG-690/12869770///N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide///1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylformamide///N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)carboxamide///4-Formamidoantipyrine///N-Antipyrinylformamide///N-antipyrinyl formamide///4-Formylamino Antipyrine///4-(Formylamino)antipyrine///UNII-63DKU1M0XK///AC1L2IG2///AC1Q6IH1///63DKU1M0XK///Oprea1_056999///Oprea1_347608///AC1Q403I///SCHEMBL6812409///CHEBI:83526///CTK7I1566///HMS1673G16///ZINC301550///NSC60565///EINECS 216-808-3///5360AD///AR-1J7061///NSC-60565///SBB097764///STK993651///ZINC00301550///AKOS000633307///MCULE-4865850721///WLN: T5NNVJ A1 BR& DMVH E1///AJ-19081///AK-63291///BAS 01025526///HE049860///FT-0648425///ST50244241///Z-0084///W-109692///4-Carboxamido-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazole-3-one///Formamide,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-///N-(2,3-2H-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)formamide",null,8432,"D","GenotypeAN2",-308363.272119,119542.875795,-2.5795202773,0.0494608622807,"254.1025@3.07",0.285828001971,3.07]
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[464,8.6584327,1220143.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.316097259521484, 2184.416748046875), (57.071060180664062, 25403.7734375), (57.073371887207031, 3431.333984375), (59.061496734619141, 4045.847900390625), (71.086524963378906, 63778.67578125), (72.08953857421875, 2686.821533203125), (73.807296752929688, 2437.392822265625), (74.982681274414062, 2142.818359375), (81.574356079101562, 2341.6474609375), (85.102119445800781, 49385.4296875), (96.828926086425781, 2464.43310546875), (117.07053375244141, 20144.88671875), (125.65688323974609, 2770.34912109375), (127.14869689941406, 20496.349609375), (149.02406311035156, 18339.796875), (231.11753845214844, 11279.958984375), (275.16534423828125, 14464.169921875), (293.17770385742188, 5052.9921875), (303.89608764648438, 2687.8671875), (341.1998291015625, 12117.8828125), (359.21340942382812, 9583.8955078125), (382.22836303710938, 10514.23046875), (400.23733520507812, 2928.629150390625), (419.31692504882812, 45138.328125), (423.25131225585938, 5273.27685546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_MEJNJVYTSDEKIO-AHXBDMGHSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0163046186662,"MEJNJVYTSDEKIO-AHXBDMGHSA-N",73422,{"$nulls":3},"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,28+/m0/s1","MEJNJVYTSDEKIO-AHXBDMGHSA-N",{"$nulls":3},"LMST03020381","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020381",null,446.339609952,"(5Z,7E)-(1S,3R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol","InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3","MEJNJVYTSDEKIO-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,28+/m0/s1","MEJNJVYTSDEKIO-AHXBDMGHSA-N",0,1,0,9547493,"http://pubchem.ncbi.nlm.nih.gov/compound/9547493","lipidmaps","(5Z,7E)-(1S,3R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///1alpha,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxacholecalciferol///LMST03020381",null,73422,{"$nulls":3},"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,28+/m0/s1","MEJNJVYTSDEKIO-AHXBDMGHSA-N",{"$nulls":3},"LMST03020381","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020381",null,446.339609952,"(5Z,7E)-(1S,3R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol","InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3","MEJNJVYTSDEKIO-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,28+/m0/s1","MEJNJVYTSDEKIO-AHXBDMGHSA-N",0,1,0,9547493,"http://pubchem.ncbi.nlm.nih.gov/compound/9547493","lipidmaps","(5Z,7E)-(1S,3R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///1alpha,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxacholecalciferol///LMST03020381",null,10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,8.7]
[464,8.6584327,1220143.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.316097259521484, 2184.416748046875), (57.071060180664062, 25403.7734375), (57.073371887207031, 3431.333984375), (59.061496734619141, 4045.847900390625), (71.086524963378906, 63778.67578125), (72.08953857421875, 2686.821533203125), (73.807296752929688, 2437.392822265625), (74.982681274414062, 2142.818359375), (81.574356079101562, 2341.6474609375), (85.102119445800781, 49385.4296875), (96.828926086425781, 2464.43310546875), (117.07053375244141, 20144.88671875), (125.65688323974609, 2770.34912109375), (127.14869689941406, 20496.349609375), (149.02406311035156, 18339.796875), (231.11753845214844, 11279.958984375), (275.16534423828125, 14464.169921875), (293.17770385742188, 5052.9921875), (303.89608764648438, 2687.8671875), (341.1998291015625, 12117.8828125), (359.21340942382812, 9583.8955078125), (382.22836303710938, 10514.23046875), (400.23733520507812, 2928.629150390625), (419.31692504882812, 45138.328125), (423.25131225585938, 5273.27685546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_NYMHFYDQBMRBMB-IUMXJWHTSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0490579376003,"NYMHFYDQBMRBMB-IUMXJWHTSA-N",84925,"CHEBI:68694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68694","A 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum.","C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1","NYMHFYDQBMRBMB-IUMXJWHTSA-N",{"$nulls":6},446.339609952,"9-hydroxycerevisterol","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3","NYMHFYDQBMRBMB-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1","NYMHFYDQBMRBMB-IUMXJWHTSA-N",0,1,0,637203,"http://pubchem.ncbi.nlm.nih.gov/compound/637203","chebi","9-hydroxycerevisterol///AC1LCTPV///SCHEMBL10507022///CHEBI:68694///PL012120///5alpha-Ergosta-7,22-diene-3beta,5,6beta,9-tetrol///(22E)-5alpha-Ergosta-7,22-diene-3beta,5,6beta,9-tetrol///(3beta,5alpha,6beta,22E)-ergosta-7,22-diene-3,5,6,9-tetrol///24alpha-methylcholesta-7,22E-diene-3beta,5alpha,6beta,9alpha-tetraol///(1R,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-9-ENE-1,5,7,8-TETROL///(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol///88191-06-4",null,84925,"CHEBI:68694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68694","A 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum.","C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1","NYMHFYDQBMRBMB-IUMXJWHTSA-N",{"$nulls":6},446.339609952,"9-hydroxycerevisterol","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3","NYMHFYDQBMRBMB-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1","NYMHFYDQBMRBMB-IUMXJWHTSA-N",0,1,0,637203,"http://pubchem.ncbi.nlm.nih.gov/compound/637203","chebi","9-hydroxycerevisterol///AC1LCTPV///SCHEMBL10507022///CHEBI:68694///PL012120///5alpha-Ergosta-7,22-diene-3beta,5,6beta,9-tetrol///(22E)-5alpha-Ergosta-7,22-diene-3beta,5,6beta,9-tetrol///(3beta,5alpha,6beta,22E)-ergosta-7,22-diene-3,5,6,9-tetrol///24alpha-methylcholesta-7,22E-diene-3beta,5alpha,6beta,9alpha-tetraol///(1R,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-9-ENE-1,5,7,8-TETROL///(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol///88191-06-4",null,10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,8.7]
[464,8.6584327,1220143.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.316097259521484, 2184.416748046875), (57.071060180664062, 25403.7734375), (57.073371887207031, 3431.333984375), (59.061496734619141, 4045.847900390625), (71.086524963378906, 63778.67578125), (72.08953857421875, 2686.821533203125), (73.807296752929688, 2437.392822265625), (74.982681274414062, 2142.818359375), (81.574356079101562, 2341.6474609375), (85.102119445800781, 49385.4296875), (96.828926086425781, 2464.43310546875), (117.07053375244141, 20144.88671875), (125.65688323974609, 2770.34912109375), (127.14869689941406, 20496.349609375), (149.02406311035156, 18339.796875), (231.11753845214844, 11279.958984375), (275.16534423828125, 14464.169921875), (293.17770385742188, 5052.9921875), (303.89608764648438, 2687.8671875), (341.1998291015625, 12117.8828125), (359.21340942382812, 9583.8955078125), (382.22836303710938, 10514.23046875), (400.23733520507812, 2928.629150390625), (419.31692504882812, 45138.328125), (423.25131225585938, 5273.27685546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_WPZHQZIUOXUCOK-PXUFRVCMSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0371257328597,"WPZHQZIUOXUCOK-PXUFRVCMSA-N",136146,{"$nulls":3},"C28H46O4","HMDB12557","http://www.hmdb.ca/metabolites/HMDB12557",null,"InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1","WPZHQZIUOXUCOK-PXUFRVCMSA-N",{"$nulls":6},446.339609952,"13'-Carboxy-gama-tocopherol","InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)","WPZHQZIUOXUCOK-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1","WPZHQZIUOXUCOK-PXUFRVCMSA-N",0,1,0,53481463,"http://pubchem.ncbi.nlm.nih.gov/compound/53481463","hmdb","13'-Carboxy-gama-tocopherol///13'-Carboxy-gamma-tocopherol///HMDB12557///(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid///2,7,8-trimethyl-2-(13'-carboxy-4',8',12'-trimethyltridecyl)-6-chromanol;2,7,8-trimethyl-2-(13'-carboxy-4',8',12'-trimethyltridecyl)-6-hydroxychroman",null,136146,{"$nulls":3},"C28H46O4","HMDB12557","http://www.hmdb.ca/metabolites/HMDB12557",null,"InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1","WPZHQZIUOXUCOK-PXUFRVCMSA-N",{"$nulls":6},446.339609952,"13'-Carboxy-gama-tocopherol","InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)","WPZHQZIUOXUCOK-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1","WPZHQZIUOXUCOK-PXUFRVCMSA-N",0,1,0,53481463,"http://pubchem.ncbi.nlm.nih.gov/compound/53481463","hmdb","13'-Carboxy-gama-tocopherol///13'-Carboxy-gamma-tocopherol///HMDB12557///(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid///2,7,8-trimethyl-2-(13'-carboxy-4',8',12'-trimethyltridecyl)-6-chromanol;2,7,8-trimethyl-2-(13'-carboxy-4',8',12'-trimethyltridecyl)-6-hydroxychroman",null,10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,8.7]
[464,8.6584327,1220143.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.316097259521484, 2184.416748046875), (57.071060180664062, 25403.7734375), (57.073371887207031, 3431.333984375), (59.061496734619141, 4045.847900390625), (71.086524963378906, 63778.67578125), (72.08953857421875, 2686.821533203125), (73.807296752929688, 2437.392822265625), (74.982681274414062, 2142.818359375), (81.574356079101562, 2341.6474609375), (85.102119445800781, 49385.4296875), (96.828926086425781, 2464.43310546875), (117.07053375244141, 20144.88671875), (125.65688323974609, 2770.34912109375), (127.14869689941406, 20496.349609375), (149.02406311035156, 18339.796875), (231.11753845214844, 11279.958984375), (275.16534423828125, 14464.169921875), (293.17770385742188, 5052.9921875), (303.89608764648438, 2687.8671875), (341.1998291015625, 12117.8828125), (359.21340942382812, 9583.8955078125), (382.22836303710938, 10514.23046875), (400.23733520507812, 2928.629150390625), (419.31692504882812, 45138.328125), (423.25131225585938, 5273.27685546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_AXZXYLZESSVCIQ-GVDNANGZSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0157939996202,"AXZXYLZESSVCIQ-GVDNANGZSA-N",6672,{"$nulls":3},"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3/b21-9+,22-10-/t19-,23-,24-,25+,26+,28-/m1/s1","AXZXYLZESSVCIQ-GVDNANGZSA-N",{"$nulls":3},"LMST03020384","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020384",null,446.339609952,"(5Z,7E)-(1S,3R)-24a,24b-dihomo-23-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol","InChI=1S/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3","AXZXYLZESSVCIQ-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3/b21-9+,22-10-/t19-,23-,24-,25+,26+,28-/m1/s1","AXZXYLZESSVCIQ-GVDNANGZSA-N",0,1,0,9547496,"http://pubchem.ncbi.nlm.nih.gov/compound/9547496","lipidmaps","(5Z,7E)-(1S,3R)-24a,24b-dihomo-23-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///1alpha,25-dihydroxy-24a,24b-dihomo-23-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-23-oxacholecalciferol///LMST03020384",null,6672,{"$nulls":3},"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3/b21-9+,22-10-/t19-,23-,24-,25+,26+,28-/m1/s1","AXZXYLZESSVCIQ-GVDNANGZSA-N",{"$nulls":3},"LMST03020384","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020384",null,446.339609952,"(5Z,7E)-(1S,3R)-24a,24b-dihomo-23-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol","InChI=1S/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3","AXZXYLZESSVCIQ-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3/b21-9+,22-10-/t19-,23-,24-,25+,26+,28-/m1/s1","AXZXYLZESSVCIQ-GVDNANGZSA-N",0,1,0,9547496,"http://pubchem.ncbi.nlm.nih.gov/compound/9547496","lipidmaps","(5Z,7E)-(1S,3R)-24a,24b-dihomo-23-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///1alpha,25-dihydroxy-24a,24b-dihomo-23-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-23-oxacholecalciferol///LMST03020384",null,10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,8.7]
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120///68515-49-1///BRN 2171889///1,2-Benzenedicarboxylic acid, di-C9-11-branched alkyl esters, C10-rich///19269-67-1///1,2-Benzenedicarboxylic acid, 1,2-diisodecyl ester///1,2-bis(8-methylnonyl) benzene-1,2-dicarboxylate///Diisodecylphthalate///Phthalic acid diisodesyl///ACMC-1CQ9Z///DSSTox_CID_8666///AC1L1PX5///Bis(8-methylnonyl)phthalate///DSSTox_RID_78654///DSSTox_GSID_28666///SCHEMBL22307///KSC489Q5B///BIDD:ER0436///Phthalic Acid Diisodecyl Ester///bis-(8-Methylnonyl) phthalate///WF93T741QI///CHEMBL3183266///80135_FLUKA///CTK3I9850///ZINC4655189///EINECS 201-884-2///EINECS 271-091-4",null,157339,"CHEBI:34709","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34709",null,"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3","ZVFDTKUVRCTHQE-UHFFFAOYSA-N",null,"C14578","http://www.genome.jp/dbget-bin/www_bget?C14578",{"$nulls":3},446.339609952,"DIISODECYL 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(275.16534423828125, 14464.169921875), (293.17770385742188, 5052.9921875), (303.89608764648438, 2687.8671875), (341.1998291015625, 12117.8828125), (359.21340942382812, 9583.8955078125), (382.22836303710938, 10514.23046875), (400.23733520507812, 2928.629150390625), (419.31692504882812, 45138.328125), (423.25131225585938, 5273.27685546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_PGIBJVOPLXHHGS-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.165182174496,"PGIBJVOPLXHHGS-UHFFFAOYSA-N",93185,"CHEBI:34676","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34676",null,"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3","PGIBJVOPLXHHGS-UHFFFAOYSA-N",null,"C14505","http://www.genome.jp/dbget-bin/www_bget?C14505",{"$nulls":3},446.339609952,"DIDECYL PHTHALATE","InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3","PGIBJVOPLXHHGS-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3","PGIBJVOPLXHHGS-UHFFFAOYSA-N",0,1,0,6788,"http://pubchem.ncbi.nlm.nih.gov/compound/6788","chebi","DIDECYL PHTHALATE///84-77-5///Decyl phthalate///Di-n-decyl phthalate///Vinicizer 105///Vinysize 105///Phthalic acid, didecyl ester///Didecyl 1,2-Benzenedicarboxylate///1,2-Benzenedicarboxylic acid, didecyl ester///Bis(n-decyl) phthalate///UNII-FI5FBN947Z///CHEBI:34676///HSDB 5248///AI3-02692 (USDA)///EINECS 201-561-6///NSC 15319///BRN 1893077///AI3-02692///1,2-Benzenedicarboxylic acid, 1,2-didecyl ester///Didecylphthalate///Phthalic acid didecyl///Bis(n-decyl)phthalate///DSSTox_CID_6512///AC1L1NB1///DSSTox_RID_78128///FI5FBN947Z///DSSTox_GSID_26512///SCHEMBL49699///KSC137G2P///WLN: 10OVR BVO10///36933_RIEDEL///AC1Q67A7///NLA-40///CHEMBL3182119///36933_FLUKA///didecyl benzene-1,2-dicarboxylate///PGIBJVOPLXHHGS-UHFFFAOYSA-N///NSC15319///ZINC8437757///Tox21_200427///3047AC///AR-1I4265///NSC-15319///AKOS015838913///TRA0037399///CAS-84-77-5///NCGC00248608-01///NCGC00257981-01///AK116982///LP003131",null,93185,"CHEBI:34676","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34676",null,"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3","PGIBJVOPLXHHGS-UHFFFAOYSA-N",null,"C14505","http://www.genome.jp/dbget-bin/www_bget?C14505",{"$nulls":3},446.339609952,"DIDECYL PHTHALATE","InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3","PGIBJVOPLXHHGS-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3","PGIBJVOPLXHHGS-UHFFFAOYSA-N",0,1,0,6788,"http://pubchem.ncbi.nlm.nih.gov/compound/6788","chebi","DIDECYL PHTHALATE///84-77-5///Decyl phthalate///Di-n-decyl phthalate///Vinicizer 105///Vinysize 105///Phthalic acid, didecyl ester///Didecyl 1,2-Benzenedicarboxylate///1,2-Benzenedicarboxylic acid, didecyl ester///Bis(n-decyl) phthalate///UNII-FI5FBN947Z///CHEBI:34676///HSDB 5248///AI3-02692 (USDA)///EINECS 201-561-6///NSC 15319///BRN 1893077///AI3-02692///1,2-Benzenedicarboxylic acid, 1,2-didecyl ester///Didecylphthalate///Phthalic acid didecyl///Bis(n-decyl)phthalate///DSSTox_CID_6512///AC1L1NB1///DSSTox_RID_78128///FI5FBN947Z///DSSTox_GSID_26512///SCHEMBL49699///KSC137G2P///WLN: 10OVR BVO10///36933_RIEDEL///AC1Q67A7///NLA-40///CHEMBL3182119///36933_FLUKA///didecyl benzene-1,2-dicarboxylate///PGIBJVOPLXHHGS-UHFFFAOYSA-N///NSC15319///ZINC8437757///Tox21_200427///3047AC///AR-1I4265///NSC-15319///AKOS015838913///TRA0037399///CAS-84-77-5///NCGC00248608-01///NCGC00257981-01///AK116982///LP003131",null,10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,8.7]
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[464,8.6584327,1220143.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.316097259521484, 2184.416748046875), (57.071060180664062, 25403.7734375), (57.073371887207031, 3431.333984375), (59.061496734619141, 4045.847900390625), (71.086524963378906, 63778.67578125), (72.08953857421875, 2686.821533203125), (73.807296752929688, 2437.392822265625), (74.982681274414062, 2142.818359375), (81.574356079101562, 2341.6474609375), (85.102119445800781, 49385.4296875), (96.828926086425781, 2464.43310546875), (117.07053375244141, 20144.88671875), (125.65688323974609, 2770.34912109375), (127.14869689941406, 20496.349609375), (149.02406311035156, 18339.796875), (231.11753845214844, 11279.958984375), (275.16534423828125, 14464.169921875), (293.17770385742188, 5052.9921875), (303.89608764648438, 2687.8671875), (341.1998291015625, 12117.8828125), (359.21340942382812, 9583.8955078125), (382.22836303710938, 10514.23046875), (400.23733520507812, 2928.629150390625), (419.31692504882812, 45138.328125), (423.25131225585938, 5273.27685546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_NYMHFYDQBMRBMB-BQYQJAHWSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0490579376003,"NYMHFYDQBMRBMB-BQYQJAHWSA-N",84850,{"$nulls":3},"C28H46O4","HMDB32123","http://www.hmdb.ca/metabolites/HMDB32123",null,"InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+","NYMHFYDQBMRBMB-BQYQJAHWSA-N",{"$nulls":6},446.339609952,"(3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3","NYMHFYDQBMRBMB-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+","NYMHFYDQBMRBMB-BQYQJAHWSA-N",0,1,0,14556176,"http://pubchem.ncbi.nlm.nih.gov/compound/14556176","hmdb","(3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol///14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-9-ene-1,5,7,8-tetrol",null,84850,{"$nulls":3},"C28H46O4","HMDB32123","http://www.hmdb.ca/metabolites/HMDB32123",null,"InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+","NYMHFYDQBMRBMB-BQYQJAHWSA-N",{"$nulls":6},446.339609952,"(3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3","NYMHFYDQBMRBMB-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+","NYMHFYDQBMRBMB-BQYQJAHWSA-N",0,1,0,14556176,"http://pubchem.ncbi.nlm.nih.gov/compound/14556176","hmdb","(3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol///14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-9-ene-1,5,7,8-tetrol",null,10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,8.7]
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4-methylene-5-((octahydro-1-(1-((5-hydroxy-5-methylhexyl)oxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1S-(1alpha(S*),3abeta,4E(1S*,3R*,5Z),7aalpha))-///132014-43-8",null,73371,{"$nulls":3},"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23-,24-,25+,26+,28-/m1/s1","MEJNJVYTSDEKIO-RZSWPJQSSA-N",{"$nulls":3},"LMST03020382","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020382",null,446.339609952,"(5Z,7E)-(1S,3R,20R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19) -cholestatrien-1,3,25-triol","InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3","MEJNJVYTSDEKIO-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23-,24-,25+,26+,28-/m1/s1","MEJNJVYTSDEKIO-RZSWPJQSSA-N",0,1,0,9547494,"http://pubchem.ncbi.nlm.nih.gov/compound/9547494","lipidmaps","(5Z,7E)-(1S,3R,20R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19) -cholestatrien-1,3,25-triol///1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epivitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol///KH-1049///LMST03020382///(1S-(1alpha(S*),3abeta,4E(1S*,3R*,5Z),7aalpha))-4-Methylene-5-((octahydro-1-(1-((5-hydroxy-5-methylhexyl)oxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-1,3-cyclohexanediol///1,3-Cyclohexanediol, 4-methylene-5-((octahydro-1-(1-((5-hydroxy-5-methylhexyl)oxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1S-(1alpha(S*),3abeta,4E(1S*,3R*,5Z),7aalpha))-///132014-43-8",null,10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,8.7]
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[464,8.6463605,1283500.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003383636474609, 2637.90576171875), (53.258308410644531, 1861.293701171875), (56.434268951416016, 2283.244873046875), (57.070911407470703, 25075.095703125), (59.061313629150391, 5393.31591796875), (62.053722381591797, 2298.84326171875), (71.0830078125, 2657.67431640625), (71.086540222167969, 44552.34375), (78.106910705566406, 2539.250244140625), (79.530616760253906, 2020.25390625), (85.102066040039062, 27679.103515625), (91.055000305175781, 3496.150146484375), (105.07070159912109, 2815.8671875), (106.35743713378906, 2348.169921875), (109.35908508300781, 2460.030029296875), (116.97222900390625, 4299.841796875), (116.98535919189453, 4156.2236328125), (117.07041168212891, 25664.95703125), (118.07360076904297, 3310.901611328125), (121.47167205810547, 2399.44873046875), (131.00080871582031, 4431.4462890625), (149.02352905273438, 28098.966796875), (167.03619384765625, 3979.999267578125), (174.99093627929688, 5049.580078125), (189.00587463378906, 3481.94482421875), (198.841552734375, 2501.450927734375), (231.1190185546875, 3404.3349609375), (258.95553588867188, 2595.83642578125), (265.94989013671875, 2653.16064453125), (341.2017822265625, 3550.666748046875), (359.21142578125, 5750.16259765625), (361.85977172851562, 2407.19677734375), (464.33529663085938, 2862.673583984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_MEJNJVYTSDEKIO-AHXBDMGHSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00546603394155,"MEJNJVYTSDEKIO-AHXBDMGHSA-N",73422,{"$nulls":3},"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,28+/m0/s1","MEJNJVYTSDEKIO-AHXBDMGHSA-N",{"$nulls":3},"LMST03020381","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020381",null,446.339609952,"(5Z,7E)-(1S,3R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol","InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3","MEJNJVYTSDEKIO-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,28+/m0/s1","MEJNJVYTSDEKIO-AHXBDMGHSA-N",0,1,0,9547493,"http://pubchem.ncbi.nlm.nih.gov/compound/9547493","lipidmaps","(5Z,7E)-(1S,3R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///1alpha,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxacholecalciferol///LMST03020381",null,73422,{"$nulls":3},"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,28+/m0/s1","MEJNJVYTSDEKIO-AHXBDMGHSA-N",{"$nulls":3},"LMST03020381","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03020381",null,446.339609952,"(5Z,7E)-(1S,3R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol","InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3","MEJNJVYTSDEKIO-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,28+/m0/s1","MEJNJVYTSDEKIO-AHXBDMGHSA-N",0,1,0,9547493,"http://pubchem.ncbi.nlm.nih.gov/compound/9547493","lipidmaps","(5Z,7E)-(1S,3R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol///1alpha,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxacholecalciferol///LMST03020381",null,10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,8.7]
[464,8.6463605,1283500.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003383636474609, 2637.90576171875), (53.258308410644531, 1861.293701171875), (56.434268951416016, 2283.244873046875), (57.070911407470703, 25075.095703125), (59.061313629150391, 5393.31591796875), (62.053722381591797, 2298.84326171875), (71.0830078125, 2657.67431640625), (71.086540222167969, 44552.34375), (78.106910705566406, 2539.250244140625), (79.530616760253906, 2020.25390625), (85.102066040039062, 27679.103515625), (91.055000305175781, 3496.150146484375), (105.07070159912109, 2815.8671875), (106.35743713378906, 2348.169921875), (109.35908508300781, 2460.030029296875), (116.97222900390625, 4299.841796875), (116.98535919189453, 4156.2236328125), (117.07041168212891, 25664.95703125), (118.07360076904297, 3310.901611328125), (121.47167205810547, 2399.44873046875), (131.00080871582031, 4431.4462890625), (149.02352905273438, 28098.966796875), (167.03619384765625, 3979.999267578125), (174.99093627929688, 5049.580078125), (189.00587463378906, 3481.94482421875), (198.841552734375, 2501.450927734375), (231.1190185546875, 3404.3349609375), (258.95553588867188, 2595.83642578125), (265.94989013671875, 2653.16064453125), (341.2017822265625, 3550.666748046875), (359.21142578125, 5750.16259765625), (361.85977172851562, 2407.19677734375), (464.33529663085938, 2862.673583984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_NYMHFYDQBMRBMB-IUMXJWHTSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0331879562794,"NYMHFYDQBMRBMB-IUMXJWHTSA-N",84925,"CHEBI:68694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68694","A 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum.","C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1","NYMHFYDQBMRBMB-IUMXJWHTSA-N",{"$nulls":6},446.339609952,"9-hydroxycerevisterol","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3","NYMHFYDQBMRBMB-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1","NYMHFYDQBMRBMB-IUMXJWHTSA-N",0,1,0,637203,"http://pubchem.ncbi.nlm.nih.gov/compound/637203","chebi","9-hydroxycerevisterol///AC1LCTPV///SCHEMBL10507022///CHEBI:68694///PL012120///5alpha-Ergosta-7,22-diene-3beta,5,6beta,9-tetrol///(22E)-5alpha-Ergosta-7,22-diene-3beta,5,6beta,9-tetrol///(3beta,5alpha,6beta,22E)-ergosta-7,22-diene-3,5,6,9-tetrol///24alpha-methylcholesta-7,22E-diene-3beta,5alpha,6beta,9alpha-tetraol///(1R,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-9-ENE-1,5,7,8-TETROL///(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol///88191-06-4",null,84925,"CHEBI:68694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68694","A 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum.","C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1","NYMHFYDQBMRBMB-IUMXJWHTSA-N",{"$nulls":6},446.339609952,"9-hydroxycerevisterol","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3","NYMHFYDQBMRBMB-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1","NYMHFYDQBMRBMB-IUMXJWHTSA-N",0,1,0,637203,"http://pubchem.ncbi.nlm.nih.gov/compound/637203","chebi","9-hydroxycerevisterol///AC1LCTPV///SCHEMBL10507022///CHEBI:68694///PL012120///5alpha-Ergosta-7,22-diene-3beta,5,6beta,9-tetrol///(22E)-5alpha-Ergosta-7,22-diene-3beta,5,6beta,9-tetrol///(3beta,5alpha,6beta,22E)-ergosta-7,22-diene-3,5,6,9-tetrol///24alpha-methylcholesta-7,22E-diene-3beta,5alpha,6beta,9alpha-tetraol///(1R,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-9-ENE-1,5,7,8-TETROL///(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol///88191-06-4",null,10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,8.7]
[464,8.6463605,1283500.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003383636474609, 2637.90576171875), (53.258308410644531, 1861.293701171875), (56.434268951416016, 2283.244873046875), (57.070911407470703, 25075.095703125), (59.061313629150391, 5393.31591796875), (62.053722381591797, 2298.84326171875), (71.0830078125, 2657.67431640625), (71.086540222167969, 44552.34375), (78.106910705566406, 2539.250244140625), (79.530616760253906, 2020.25390625), (85.102066040039062, 27679.103515625), (91.055000305175781, 3496.150146484375), (105.07070159912109, 2815.8671875), (106.35743713378906, 2348.169921875), (109.35908508300781, 2460.030029296875), (116.97222900390625, 4299.841796875), (116.98535919189453, 4156.2236328125), (117.07041168212891, 25664.95703125), (118.07360076904297, 3310.901611328125), (121.47167205810547, 2399.44873046875), (131.00080871582031, 4431.4462890625), (149.02352905273438, 28098.966796875), (167.03619384765625, 3979.999267578125), (174.99093627929688, 5049.580078125), (189.00587463378906, 3481.94482421875), (198.841552734375, 2501.450927734375), (231.1190185546875, 3404.3349609375), (258.95553588867188, 2595.83642578125), (265.94989013671875, 2653.16064453125), (341.2017822265625, 3550.666748046875), (359.21142578125, 5750.16259765625), (361.85977172851562, 2407.19677734375), (464.33529663085938, 2862.673583984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_WPZHQZIUOXUCOK-PXUFRVCMSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0295420636556,"WPZHQZIUOXUCOK-PXUFRVCMSA-N",136146,{"$nulls":3},"C28H46O4","HMDB12557","http://www.hmdb.ca/metabolites/HMDB12557",null,"InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1","WPZHQZIUOXUCOK-PXUFRVCMSA-N",{"$nulls":6},446.339609952,"13'-Carboxy-gama-tocopherol","InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)","WPZHQZIUOXUCOK-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1","WPZHQZIUOXUCOK-PXUFRVCMSA-N",0,1,0,53481463,"http://pubchem.ncbi.nlm.nih.gov/compound/53481463","hmdb","13'-Carboxy-gama-tocopherol///13'-Carboxy-gamma-tocopherol///HMDB12557///(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid///2,7,8-trimethyl-2-(13'-carboxy-4',8',12'-trimethyltridecyl)-6-chromanol;2,7,8-trimethyl-2-(13'-carboxy-4',8',12'-trimethyltridecyl)-6-hydroxychroman",null,136146,{"$nulls":3},"C28H46O4","HMDB12557","http://www.hmdb.ca/metabolites/HMDB12557",null,"InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1","WPZHQZIUOXUCOK-PXUFRVCMSA-N",{"$nulls":6},446.339609952,"13'-Carboxy-gama-tocopherol","InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)","WPZHQZIUOXUCOK-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1","WPZHQZIUOXUCOK-PXUFRVCMSA-N",0,1,0,53481463,"http://pubchem.ncbi.nlm.nih.gov/compound/53481463","hmdb","13'-Carboxy-gama-tocopherol///13'-Carboxy-gamma-tocopherol///HMDB12557///(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid///2,7,8-trimethyl-2-(13'-carboxy-4',8',12'-trimethyltridecyl)-6-chromanol;2,7,8-trimethyl-2-(13'-carboxy-4',8',12'-trimethyltridecyl)-6-hydroxychroman",null,10619,"D","GenotypeAN2",10524.96761,3702.58986451,2.84259612734,0.0361361768575,"464.3747@8.70",0.245383043545,8.7]
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phthalate///Di-iso-decyl phthalate///Plasticized ddp///Palatinol Z///Vestinol DZ///DIDP (plasticizer)///Phthalic acid, diisodecyl ester///Bis(isodecyl)phthalate///Di(i-decyl) phthalate///Sicol 184///Bis(isodecyl) phthalate///1,2-Benzenedicarboxylic acid, diisodecyl ester///Di-''isodecyl'' phthalate///UNII-WF93T741QI///Phthalic acid, bis(8-methylnonyl) ester///CCRIS 6194///HSDB 930///89-16-7///CHEBI:34709///ZVFDTKUVRCTHQE-UHFFFAOYSA-N///EINECS 247-977-1///PX 120///68515-49-1///BRN 2171889///1,2-Benzenedicarboxylic acid, di-C9-11-branched alkyl esters, C10-rich///19269-67-1///1,2-Benzenedicarboxylic acid, 1,2-diisodecyl ester///1,2-bis(8-methylnonyl) benzene-1,2-dicarboxylate///Diisodecylphthalate///Phthalic acid diisodesyl///ACMC-1CQ9Z///DSSTox_CID_8666///AC1L1PX5///Bis(8-methylnonyl)phthalate///DSSTox_RID_78654///DSSTox_GSID_28666///SCHEMBL22307///KSC489Q5B///BIDD:ER0436///Phthalic Acid Diisodecyl Ester///bis-(8-Methylnonyl) phthalate///WF93T741QI///CHEMBL3183266///80135_FLUKA///CTK3I9850///ZINC4655189///EINECS 201-884-2///EINECS 271-091-4",null,157339,"CHEBI:34709","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34709",null,"C28H46O4",{"$nulls":3},"InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3","ZVFDTKUVRCTHQE-UHFFFAOYSA-N",null,"C14578","http://www.genome.jp/dbget-bin/www_bget?C14578",{"$nulls":3},446.339609952,"DIISODECYL PHTHALATE","InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3","ZVFDTKUVRCTHQE-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3","ZVFDTKUVRCTHQE-UHFFFAOYSA-N",0,1,0,33599,"http://pubchem.ncbi.nlm.nih.gov/compound/33599","chebi///wikidata","DIISODECYL 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[463,{"$nulls":73},11334,"D","GenotypeAN2",73890.9677725,9730.43310261,7.5938005013,0.000628813482869,"463.1604@3.19",0.0189435106752,3.19]
[112,{"$nulls":73},1637,"D","GenotypeAN2",116426.791667,34081.0693512,3.41617190666,0.0189164342943,"111.5411@4.84",0.178788111164,4.84]
[398,{"$nulls":73},11684,"D","GenotypeAN2",144142.315109,21119.0529414,6.82522627832,0.00102963085713,"398.0905@3.82",0.0266703939903,3.82]
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{"sheet":"NEG_spectralhits","index":2,"n_rows":107,"n_cols":35,"rows_kept":107}
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[3.8950785,"('nist', '1207683')",345,5257919.5,16,0.8023553336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1207683,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.8950785,"('nist', '1207684')",345,5257919.5,17,0.618054073092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1207684,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",34,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.8950785,"('mona', 'BML01819')",345,5257919.5,4,0.693204275929,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","BML01819","Robinetin trimethyl ether","[[104.9935, 137.024, 167.068, 284.0686, 286.0791, 297.0245, 297.0423, 312.0572, 315.0487, 315.0701, 329.0584, 345.0942], [11.372549, 15.686275, 16.470588, 27.058824, 9.019608, 9.411765, 9.411765, 11.372549, 10.196078, 10.196078, 9.019608, 100.0]]",4,345.0969,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C18H16O7",344.089602852,"NJNGYVOYOVPWBB-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3","[H]OC1=C([H])C([H])=C2C(=O)C(O[H])=C(OC2=C1[H])C=3C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H]",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.8950785,"('nist', '1207681')",345,5257919.5,7,0.831972323877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1207681,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.8950785,"('nist', '1207698')",345,5257919.5,11,0.552534758125,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1207698,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.9081218,"('nist', '1207682')",345,3797626.75,8,0.838921519501,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1207682,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.9081218,"('nist', '1207683')",345,3797626.75,16,0.795493180552,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1207683,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.9081218,"('nist', '1207684')",345,3797626.75,17,0.572529138642,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1207684,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",34,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.9081218,"('mona', 'BML01819')",345,3797626.75,4,0.696096930575,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","BML01819","Robinetin trimethyl ether","[[104.9935, 137.024, 167.068, 284.0686, 286.0791, 297.0245, 297.0423, 312.0572, 315.0487, 315.0701, 329.0584, 345.0942], [11.372549, 15.686275, 16.470588, 27.058824, 9.019608, 9.411765, 9.411765, 11.372549, 10.196078, 10.196078, 9.019608, 100.0]]",4,345.0969,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C18H16O7",344.089602852,"NJNGYVOYOVPWBB-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3","[H]OC1=C([H])C([H])=C2C(=O)C(O[H])=C(OC2=C1[H])C=3C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H]",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.9081218,"('nist', '1207681')",345,3797626.75,7,0.837642834328,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1207681,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.9081218,"('nist', '1207698')",345,3797626.75,11,0.545652044532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1207698,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.6918403,"('nist', '1207682')",345,6548825.5,6,0.780438423561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1207682,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.6918403,"('nist', '1207683')",345,6548825.5,14,0.646867810241,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1207683,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.6918403,"('mona', 'BML01819')",345,6548825.5,3,0.709640387726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","BML01819","Robinetin trimethyl ether","[[104.9935, 137.024, 167.068, 284.0686, 286.0791, 297.0245, 297.0423, 312.0572, 315.0487, 315.0701, 329.0584, 345.0942], [11.372549, 15.686275, 16.470588, 27.058824, 9.019608, 9.411765, 9.411765, 11.372549, 10.196078, 10.196078, 9.019608, 100.0]]",4,345.0969,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C18H16O7",344.089602852,"NJNGYVOYOVPWBB-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3","[H]OC1=C([H])C([H])=C2C(=O)C(O[H])=C(OC2=C1[H])C=3C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H]",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.6918403,"('nist', '1207681')",345,6548825.5,6,0.853256391531,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1207681,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.6920239,"('nist', '1207682')",345,7237530,6,0.676429177702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1207682,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.6920239,"('nist', '1207683')",345,7237530,15,0.622234674251,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1207683,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.6920239,"('mona', 'BML01819')",345,7237530,3,0.602253217776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","BML01819","Robinetin trimethyl ether","[[104.9935, 137.024, 167.068, 284.0686, 286.0791, 297.0245, 297.0423, 312.0572, 315.0487, 315.0701, 329.0584, 345.0942], [11.372549, 15.686275, 16.470588, 27.058824, 9.019608, 9.411765, 9.411765, 11.372549, 10.196078, 10.196078, 9.019608, 100.0]]",4,345.0969,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C18H16O7",344.089602852,"NJNGYVOYOVPWBB-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3","[H]OC1=C([H])C([H])=C2C(=O)C(O[H])=C(OC2=C1[H])C=3C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H]",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.6920239,"('nist', '1207681')",345,7237530,6,0.676248625496,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1207681,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.719319,"('nist', '1207682')",345,1274423.5,6,0.773939378612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1207682,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.719319,"('nist', '1207683')",345,1274423.5,10,0.631294105629,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1207683,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.719319,"('mona', 'BML01819')",345,1274423.5,3,0.684660260297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","BML01819","Robinetin trimethyl ether","[[104.9935, 137.024, 167.068, 284.0686, 286.0791, 297.0245, 297.0423, 312.0572, 315.0487, 315.0701, 329.0584, 345.0942], [11.372549, 15.686275, 16.470588, 27.058824, 9.019608, 9.411765, 9.411765, 11.372549, 10.196078, 10.196078, 9.019608, 100.0]]",4,345.0969,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C18H16O7",344.089602852,"NJNGYVOYOVPWBB-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3","[H]OC1=C([H])C([H])=C2C(=O)C(O[H])=C(OC2=C1[H])C=3C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H]",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[3.719319,"('nist', '1207681')",345,1274423.5,6,0.812985603431,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1207681,"5,3'-Dihydroxy-6,7,4'-trimethoxyflavone",null,4,345.0969,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C18H16O7",344.089603,"KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O",2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,345,3.7]
[4.6883332,"('nist', '1225250')",239,2346790.25,3,0.683573832229,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1225250,"6,2'-Dihydroxyflavanone",null,4,239.0703,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H12O4",256.073559,"JMSUEPQZGKBECJ-UHFFFAOYSA-N","InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2","C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1210543')",239,2346790.25,4,0.799622201761,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1210543,"2',3',4'-Trihydroxychalcone",null,4,239.0703,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C15H12O4",256.073559,"MSDGTBGJKOTHCN-SOFGYWHQSA-N","InChI=1S/C15H12O4/c16-12(8-6-10-4-2-1-3-5-10)11-7-9-13(17)15(19)14(11)18/h1-9,17-19H/b8-6+","C1=CC=C(C=C1)C=CC(=O)C2=C(C(=C(C=C2)O)O)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1228599')",239,2346790.25,4,0.779435369326,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228599,"6-Hydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C15H10O3",238.062994,"GPZYYYGYCRFPBU-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H","C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1225205')",239,2346790.25,5,0.722720343595,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1225205,"2,2',5'-Trihydroxychalcone",null,4,239.0703,"positive","[M+H-H2O]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C15H12O4",256.073559,"NXTSNFDLQUTBRV-FNORWQNLSA-N","InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+","C1=CC=C(C(=C1)C=CC(=O)C2=C(C=CC(=C2)O)O)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1228583')",239,2346790.25,4,0.563335934424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228583,"5-Hydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",40,"Thermo Finnigan Velos Orbitrap",null,"C15H10O3",238.062994,"IYBLVRRCNVHZQJ-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H","C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC=C3O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1228621')",239,2346790.25,4,0.77022141474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228621,"7-Hydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C15H10O3",238.062994,"MQGPSCMMNJKMHQ-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H","C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1225204')",239,2346790.25,3,0.813824970128,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1225204,"2,2',5'-Trihydroxychalcone",null,4,239.0703,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C15H12O4",256.073559,"NXTSNFDLQUTBRV-FNORWQNLSA-N","InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+","C1=CC=C(C(=C1)C=CC(=O)C2=C(C=CC(=C2)O)O)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1228490')",239,2346790.25,4,0.75651719702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228490,"3-Hydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C15H10O3",238.062994,"HVQAJTFOCKOKIN-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H","C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1159282')",239,2346790.25,4,0.604971784885,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1159282,"4'-Monohydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",35,"Thermo Finnigan Elite Orbitrap",null,"C15H10O3",238.062994,"SHGLJXBLXNNCTE-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H","C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1228489')",239,2346790.25,4,0.817784525723,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228489,"3-Hydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",26,"Thermo Finnigan Velos Orbitrap",null,"C15H10O3",238.062994,"HVQAJTFOCKOKIN-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H","C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
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[4.6883332,"('nist', '1225243')",239,2346790.25,5,0.706645062696,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1225243,"6,2'-Dihydroxyflavanone",null,4,239.0703,"positive","[M+H-H2O]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C15H12O4",256.073559,"JMSUEPQZGKBECJ-UHFFFAOYSA-N","InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2","C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1228504')",239,2346790.25,3,0.806623865457,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228504,"3-Hydroxyflavone",null,4,239.0703,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H10O3",238.062994,"HVQAJTFOCKOKIN-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H","C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1228598')",239,2346790.25,3,0.838185955058,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228598,"6-Hydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",26,"Thermo Finnigan Velos Orbitrap",null,"C15H10O3",238.062994,"GPZYYYGYCRFPBU-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H","C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1223206')",239,2346790.25,3,0.685499830123,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1223206,"7-Hydroxyisoflavone",null,4,239.0703,"positive","[M+H]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C15H10O3",238.062994,"WMKOZARWBMFKAS-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H","C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1228491')",239,2346790.25,4,0.567316433007,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228491,"3-Hydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",35,"Thermo Finnigan Velos Orbitrap",null,"C15H10O3",238.062994,"HVQAJTFOCKOKIN-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H","C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1209490')",239,2346790.25,4,0.567914147346,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1209490,"3'-Hydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",38,"Thermo Finnigan Elite Orbitrap",null,"C15H10O3",238.062994,"ISZWRZGKEWQACU-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H","C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=CC=C3)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
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[4.6883332,"('nist', '1225212')",239,2346790.25,3,0.70517605196,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1225212,"2,2',5'-Trihydroxychalcone",null,4,239.0703,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H12O4",256.073559,"NXTSNFDLQUTBRV-FNORWQNLSA-N","InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+","C1=CC=C(C(=C1)C=CC(=O)C2=C(C=CC(=C2)O)O)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[4.6883332,"('nist', '1159281')",239,2346790.25,4,0.801265883122,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1159281,"4'-Monohydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C15H10O3",238.062994,"SHGLJXBLXNNCTE-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H","C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
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[4.6883332,"('nist', '1210544')",239,2346790.25,4,0.66226235738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1210544,"2',3',4'-Trihydroxychalcone",null,4,239.0703,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C15H12O4",256.073559,"MSDGTBGJKOTHCN-SOFGYWHQSA-N","InChI=1S/C15H12O4/c16-12(8-6-10-4-2-1-3-5-10)11-7-9-13(17)15(19)14(11)18/h1-9,17-19H/b8-6+","C1=CC=C(C=C1)C=CC(=O)C2=C(C(=C(C=C2)O)O)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
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[4.6883332,"('nist', '1210584')",239,2346790.25,5,0.749364920225,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1210584,"2,2',4'-Trihydroxychalcone",null,4,239.0703,"positive","[M+H-H2O]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C15H12O4",256.073559,"MACMAADVRVVHBD-VMPITWQZSA-N","InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+","C1=CC=C(C(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
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[4.6883332,"('nist', '1225242')",239,2346790.25,4,0.818060353973,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1225242,"6,2'-Dihydroxyflavanone",null,4,239.0703,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C15H12O4",256.073559,"JMSUEPQZGKBECJ-UHFFFAOYSA-N","InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2","C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
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[4.6883332,"('nist', '1228600')",239,2346790.25,4,0.690877670371,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228600,"6-Hydroxyflavone",null,4,239.0703,"positive","[M+H]+","HCD",35,"Thermo Finnigan Velos Orbitrap",null,"C15H10O3",238.062994,"GPZYYYGYCRFPBU-UHFFFAOYSA-N","InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H","C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O",6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,239,6.2]
[3.3503795,"('nist', '1159008')",179,28821486,4,0.661975656938,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1159008,"7,8-Dihydroxycoumarin",null,4,179.0339,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H6O4",178.026608,"ATEFPOUAMCWAQS-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H","C1=CC(=C(C2=C1C=CC(=O)O2)O)O",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
[3.3503795,"('nist', '1227244')",179,28821486,3,0.660975541482,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1227244,"Esculetin",null,4,179.0339,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C9H6O4",178.026608,"ILEDWLMCKZNDJK-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","C1=CC(=O)OC2=CC(=C(C=C21)O)O",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
[3.3503795,"('nist', '1159010')",179,28821486,5,0.600023095871,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1159010,"7,8-Dihydroxycoumarin",null,4,179.0339,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H6O4",178.026608,"ATEFPOUAMCWAQS-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H","C1=CC(=C(C2=C1C=CC(=O)O2)O)O",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
[3.3503795,"('nist', '1227243')",179,28821486,3,0.670626994128,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1227243,"Esculetin",null,4,179.0339,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C9H6O4",178.026608,"ILEDWLMCKZNDJK-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","C1=CC(=O)OC2=CC(=C(C=C21)O)O",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
[3.3503795,"('nist', '1227245')",179,28821486,3,0.626436350219,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1227245,"Esculetin",null,4,179.0339,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C9H6O4",178.026608,"ILEDWLMCKZNDJK-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","C1=CC(=O)OC2=CC(=C(C=C21)O)O",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
[3.3503795,"('mona', 'BML01641')",179,28821486,3,0.629094981476,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","BML01641","Esculetin","[[123.0441, 133.0276, 151.0389, 179.034], [12.159329, 17.819706, 7.756813, 100.0]]",4,179.0339,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C9H6O4",178.026608672,"ILEDWLMCKZNDJK-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","[H]OC1=C([H])C=2OC(=O)C([H])=C([H])C2C([H])=C1O[H]",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
[3.3503795,"('nist', '1227246')",179,28821486,5,0.546929354951,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1227246,"Esculetin",null,4,179.0339,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C9H6O4",178.026608,"ILEDWLMCKZNDJK-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","C1=CC(=O)OC2=CC(=C(C=C21)O)O",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
[3.3503795,"('mona', 'ML003901')",179,28821486,5,0.59224059949,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ML003901","esculetin","[[77.0387, 79.0544, 89.0389, 95.0493, 105.0338, 107.0493, 109.0288, 117.0338, 123.0443, 133.0288, 135.0445, 151.0394, 161.024, 179.0343], [0.10157, 0.100858, 0.579704, 0.173685, 0.55667, 0.121233, 0.40989, 0.723378, 22.703168, 20.690329, 4.201555, 10.48928, 0.265498, 100.0]]",4,179.0339,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C9H6O4",178.026608672,"ILEDWLMCKZNDJK-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","[H]OC1=C([H])C=2OC(=O)C([H])=C([H])C2C([H])=C1O[H]",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
[3.3503795,"('nist', '1159009')",179,28821486,5,0.621296224999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1159009,"7,8-Dihydroxycoumarin",null,4,179.0339,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C9H6O4",178.026608,"ATEFPOUAMCWAQS-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H","C1=CC(=C(C2=C1C=CC(=O)O2)O)O",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
[3.3503795,"('mona', 'PR100474')",179,28821486,4,0.552557182894,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","PR100474","6,7-Dihydroxycoumarin","[[67.0558, 77.0398, 89.0406, 95.0499, 105.0349, 117.0358, 123.0456, 133.0298, 135.0451, 151.0402, 179.0344], [1.6181, 19.710407, 3.764706, 2.150226, 10.588235, 1.665158, 54.687783, 37.067873, 4.811765, 9.58371, 100.0]]",4,179.03441,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C9H6O4",178.026608672,"ILEDWLMCKZNDJK-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","[H]OC1=C([H])C=2OC(=O)C([H])=C([H])C2C([H])=C1O[H]",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
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[3.3546785,"('nist', '1159010')",179,37552540,8,0.577283859294,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1159010,"7,8-Dihydroxycoumarin",null,4,179.0339,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C9H6O4",178.026608,"ATEFPOUAMCWAQS-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H","C1=CC(=C(C2=C1C=CC(=O)O2)O)O",2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,179,3.62]
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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,118824,{"$nulls":3},"C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",{"$nulls":6},520.326085128,"Glidobactin 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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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acid",null,145763,{"$nulls":3},"C25H46NO7P","HMDB11515","http://www.hmdb.ca/metabolites/HMDB11515",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",{"$nulls":3},"LMGP02050066","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050066",null,503.301189442,"LysoPE(20:3(5Z,8Z,11Z)/0:0)","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)","YBDFPZJQBYCWBA-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",0,1,0,53480951,"http://pubchem.ncbi.nlm.nih.gov/compound/53480951","lipidmaps///hmdb","LysoPE(20:3(5Z,8Z,11Z)/0:0)///HMDB11515///LysoPE(20:3n9/0:0)///LysoPE(20:3w9/0:0)///Lyso-PE(20:3n9/0:0)///Lyso-PE(20:3w9/0:0)///LPE(20:3n9/0:0)///LPE(20:3w9/0:0)///Lysophosphatidylethanolamine(20:3n9/0:0)///Lysophosphatidylethanolamine(20:3w9/0:0)///1-meadoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine///(2-aminoethoxy)[(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic 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description","C29H42FNO5",{"$nulls":3},"InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",{"$nulls":6},503.304701664,"Untitled","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)","HVRTXJHLQHIWJL-UHFFFAOYSA-N","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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(93.07049560546875, 25958.400390625), (95.086273193359375, 45145.2578125), (97.065452575683594, 4486.86572265625), (97.101707458496094, 20965.783203125), (97.728767395019531, 2659.326416015625), (98.984809875488281, 38734.421875), (103.08722686767578, 119265.3515625), (104.10762023925781, 346105.21875), (107.08597564697266, 10623.9970703125), (109.10173797607422, 6748.15625), (121.10161590576172, 11819.611328125), (123.11721038818359, 2895.400390625), (125.00025939941406, 311512.125), (125.07456207275391, 2770.130126953125), (135.11747741699219, 4033.18212890625), (166.02694702148438, 18526.669921875), (182.60771179199219, 2836.637451171875), (183.05339050292969, 218083.6875), (184.07369995117188, 345677.5), (193.80169677734375, 2753.75439453125), (233.45301818847656, 2983.89599609375), (257.09054565429688, 13105.6298828125), (272.95162963867188, 3023.800048828125), (339.29000854492188, 152518.421875), (340.2938232421875, 11622.3251953125), (445.27301025390625, 16763.60546875), (487.55148315429688, 3725.601318359375), (503.3245849609375, 52698.64453125), (504.34539794921875, 30614.849609375), (517.3370361328125, 3560.079833984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZNEZZONMADKYTB-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00149218590373,"ZNEZZONMADKYTB-UHFFFAOYSA-N",504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,155300,"CHEBI:78591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78591","A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.0191973893574,"AWXQRWPOQLJGPZ-MTXADBHRSA-N",6384,{"$nulls":3},"C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",{"$nulls":5},"CPD-12937",498.349780712,"apo-4'-lycopenoate","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)","AWXQRWPOQLJGPZ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",0,1,0,50986065,"http://pubchem.ncbi.nlm.nih.gov/compound/50986065","metacyc","apo-4'-lycopenoate///apo-4'-lycopenoic acid",null,6384,{"$nulls":3},"C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",{"$nulls":5},"CPD-12937",498.349780712,"apo-4'-lycopenoate","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)","AWXQRWPOQLJGPZ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",0,1,0,50986065,"http://pubchem.ncbi.nlm.nih.gov/compound/50986065","metacyc","apo-4'-lycopenoate///apo-4'-lycopenoic 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The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,120884,"CHEBI:63069///CHEBI:7540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63069///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7540","A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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(98.984703063964844, 69425.65625), (103.08008575439453, 4785.09814453125), (103.08713531494141, 311881.21875), (104.10755920410156, 386719.4375), (107.08611297607422, 38240.47265625), (109.10177612304688, 38119.7890625), (111.11756896972656, 6082.11962890625), (121.10160064697266, 41308.921875), (124.01622009277344, 7147.8349609375), (125.00014495849609, 583905.0), (125.09702301025391, 5242.17919921875), (126.00372314453125, 5395.58837890625), (135.11712646484375, 19761.83984375), (143.01091003417969, 4568.236328125), (149.13333129882812, 8414.23828125), (163.01608276367188, 14826.6533203125), (166.02656555175781, 41816.12890625), (183.05323791503906, 551278.75), (184.07359313964844, 465164.5625), (185.0775146484375, 5754.99853515625), (216.65962219238281, 4105.5908203125), (237.85829162597656, 3605.279052734375), (239.47882080078125, 4691.1796875), (257.09033203125, 18873.44140625), (318.98272705078125, 4454.84375), (339.289794921875, 341745.53125), (340.29315185546875, 41523.72265625), (425.26785278320312, 6424.48046875), (445.27133178710938, 46581.4453125), (503.32522583007812, 109266.3515625), (504.340576171875, 47132.3828125), (520.33782958984375, 6571.7294921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_PYDWQIQFFVIPKS-DLHNFVIESA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0063002914932,"PYDWQIQFFVIPKS-DLHNFVIESA-N",184362,null,null,"No description","C30H48O5S",{"$nulls":3},"InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",{"$nulls":6},520.322245636,"Untitled","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)","PYDWQIQFFVIPKS-UHFFFAOYSA-N","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",0,0,0,{"$nulls":5},184362,null,null,"No description","C30H48O5S",{"$nulls":3},"InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",{"$nulls":6},520.322245636,"Untitled","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)","PYDWQIQFFVIPKS-UHFFFAOYSA-N","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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41523.72265625), (425.26785278320312, 6424.48046875), (445.27133178710938, 46581.4453125), (503.32522583007812, 109266.3515625), (504.340576171875, 47132.3828125), (520.33782958984375, 6571.7294921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_TYGJUQYJMIOZLZ-QQXADAIISA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0119932151196,"TYGJUQYJMIOZLZ-QQXADAIISA-N",118824,{"$nulls":3},"C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",{"$nulls":6},520.326085128,"Glidobactin 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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,118824,{"$nulls":3},"C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",{"$nulls":6},520.326085128,"Glidobactin 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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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description","C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19?,20-,21+,22+,25+/m1/s1","TYGJUQYJMIOZLZ-LYLUYRAYSA-N",{"$nulls":6},520.326085128,"Untitled","InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)","TYGJUQYJMIOZLZ-UHFFFAOYSA-N","InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19?,20-,21+,22+,25+/m1/s1","TYGJUQYJMIOZLZ-LYLUYRAYSA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.0162860302186,"YBDFPZJQBYCWBA-WMTBOZPISA-N",145763,{"$nulls":3},"C25H46NO7P","HMDB11515","http://www.hmdb.ca/metabolites/HMDB11515",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",{"$nulls":3},"LMGP02050066","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050066",null,503.301189442,"LysoPE(20:3(5Z,8Z,11Z)/0:0)","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)","YBDFPZJQBYCWBA-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",0,1,0,53480951,"http://pubchem.ncbi.nlm.nih.gov/compound/53480951","lipidmaps///hmdb","LysoPE(20:3(5Z,8Z,11Z)/0:0)///HMDB11515///LysoPE(20:3n9/0:0)///LysoPE(20:3w9/0:0)///Lyso-PE(20:3n9/0:0)///Lyso-PE(20:3w9/0:0)///LPE(20:3n9/0:0)///LPE(20:3w9/0:0)///Lysophosphatidylethanolamine(20:3n9/0:0)///Lysophosphatidylethanolamine(20:3w9/0:0)///1-meadoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine///(2-aminoethoxy)[(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid",null,145763,{"$nulls":3},"C25H46NO7P","HMDB11515","http://www.hmdb.ca/metabolites/HMDB11515",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",{"$nulls":3},"LMGP02050066","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050066",null,503.301189442,"LysoPE(20:3(5Z,8Z,11Z)/0:0)","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)","YBDFPZJQBYCWBA-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",0,1,0,53480951,"http://pubchem.ncbi.nlm.nih.gov/compound/53480951","lipidmaps///hmdb","LysoPE(20:3(5Z,8Z,11Z)/0:0)///HMDB11515///LysoPE(20:3n9/0:0)///LysoPE(20:3w9/0:0)///Lyso-PE(20:3n9/0:0)///Lyso-PE(20:3w9/0:0)///LPE(20:3n9/0:0)///LPE(20:3w9/0:0)///Lysophosphatidylethanolamine(20:3n9/0:0)///Lysophosphatidylethanolamine(20:3w9/0:0)///1-meadoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine///(2-aminoethoxy)[(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic 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0.00054857990946]",0.0152543881856,"FJDVENKXPUIXRG-WMTBOZPISA-N",29003,{"$nulls":3},"C25H46NO7P","HMDB11485","http://www.hmdb.ca/metabolites/HMDB11485",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","FJDVENKXPUIXRG-WMTBOZPISA-N",{"$nulls":3},"LMGP02050049","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050049",null,503.301189442,"LysoPE(0:0/20:3(5Z,8Z,11Z))","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)","FJDVENKXPUIXRG-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","FJDVENKXPUIXRG-WMTBOZPISA-N",0,1,0,53480934,"http://pubchem.ncbi.nlm.nih.gov/compound/53480934","lipidmaps///hmdb","LysoPE(0:0/20:3(5Z,8Z,11Z))///HMDB11485///LysoPE(0:0/20:3n9)///LysoPE(0:0/20:3w9)///Lyso-PE(0:0/20:3n9)///Lyso-PE(0:0/20:3w9)///LPE(0:0/20:3n9)///LPE(0:0/20:3w9)///Lysophosphatidylethanolamine(0:0/20:3n9)///Lysophosphatidylethanolamine(0:0/20:3w9)///1-hydroxy-2-meadoyl-sn-glycero-3-phosphoethanolamine///(2-aminoethoxy)[(2R)-3-hydroxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic 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[2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,155300,"CHEBI:78591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78591","A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.0228378605775,"AWXQRWPOQLJGPZ-MTXADBHRSA-N",6384,{"$nulls":3},"C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",{"$nulls":5},"CPD-12937",498.349780712,"apo-4'-lycopenoate","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)","AWXQRWPOQLJGPZ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",0,1,0,50986065,"http://pubchem.ncbi.nlm.nih.gov/compound/50986065","metacyc","apo-4'-lycopenoate///apo-4'-lycopenoic 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The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,120884,"CHEBI:63069///CHEBI:7540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63069///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7540","A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,118824,{"$nulls":3},"C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",{"$nulls":6},520.326085128,"Glidobactin 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(9Z,12Z)-octadecadienoyl.","C26H51NO7P+","HMDB10386","http://www.hmdb.ca/metabolites/HMDB10386",null,"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1","SPJFYYJXNPEZDW-FTJOPAKQSA-O",null,"C04100","http://www.genome.jp/dbget-bin/www_bget?C04100","LMGP01050035","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP01050035","CPD-8347",520.339766022,"1-Linoleoylglycerophosphocholine","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1","SPJFYYJXNPEZDW-UHFFFAOYSA-O","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1","SPJFYYJXNPEZDW-FTJOPAKQSA-O",0,1,1,5313990,"http://pubchem.ncbi.nlm.nih.gov/compound/5313990","chebi///lipidmaps///metacyc///hmdb","1-Linoleoylglycerophosphocholine///AC1NSQCD///SCHEMBL17154113///ZINC13540662///2-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium",null,115258,"CHEBI:28733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28733","A lysophosphatidylcholine 18:2 in which the acyl group at position 1 is (9Z,12Z)-octadecadienoyl.","C26H51NO7P+","HMDB10386","http://www.hmdb.ca/metabolites/HMDB10386",null,"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1","SPJFYYJXNPEZDW-FTJOPAKQSA-O",null,"C04100","http://www.genome.jp/dbget-bin/www_bget?C04100","LMGP01050035","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP01050035","CPD-8347",520.339766022,"1-Linoleoylglycerophosphocholine","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1","SPJFYYJXNPEZDW-UHFFFAOYSA-O","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1","SPJFYYJXNPEZDW-FTJOPAKQSA-O",0,1,1,5313990,"http://pubchem.ncbi.nlm.nih.gov/compound/5313990","chebi///lipidmaps///metacyc///hmdb","1-Linoleoylglycerophosphocholine///AC1NSQCD///SCHEMBL17154113///ZINC13540662///2-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.127513449624,"CLDXAAPENVNFAW-JRMAHNDFSA-O",16317,{"$nulls":3},"C26H51NO7P+",{"$nulls":3},"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h17-20,25,28H,5-16,21-24H2,1-4H3/p+1/b18-17+,20-19+/t25-/m1/s1","CLDXAAPENVNFAW-JRMAHNDFSA-O",{"$nulls":3},"LMGP01050034","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP01050034",null,520.339766022,"AC1NSQCA","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h17-20,25,28H,5-16,21-24H2,1-4H3/p+1","CLDXAAPENVNFAW-UHFFFAOYSA-O","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h17-20,25,28H,5-16,21-24H2,1-4H3/p+1/b18-17+,20-19+/t25-/m1/s1","CLDXAAPENVNFAW-JRMAHNDFSA-O",0,1,1,5313989,"http://pubchem.ncbi.nlm.nih.gov/compound/5313989","lipidmaps","AC1NSQCA///2-[hydroxy-[(2R)-2-hydroxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium",null,16317,{"$nulls":3},"C26H51NO7P+",{"$nulls":3},"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h17-20,25,28H,5-16,21-24H2,1-4H3/p+1/b18-17+,20-19+/t25-/m1/s1","CLDXAAPENVNFAW-JRMAHNDFSA-O",{"$nulls":3},"LMGP01050034","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP01050034",null,520.339766022,"AC1NSQCA","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h17-20,25,28H,5-16,21-24H2,1-4H3/p+1","CLDXAAPENVNFAW-UHFFFAOYSA-O","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h17-20,25,28H,5-16,21-24H2,1-4H3/p+1/b18-17+,20-19+/t25-/m1/s1","CLDXAAPENVNFAW-JRMAHNDFSA-O",0,1,1,5313989,"http://pubchem.ncbi.nlm.nih.gov/compound/5313989","lipidmaps","AC1NSQCA///2-[hydroxy-[(2R)-2-hydroxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.142492927965,"LSUXCWJOIAWGOU-FTJOPAKQSA-O",70525,"CHEBI:76084","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76084","A lysophosphatidylcholine 18:2 in which the acyl group is specified as linoleoyl and is located at position 2.","C26H51NO7P+",{"$nulls":3},"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1","LSUXCWJOIAWGOU-FTJOPAKQSA-O",{"$nulls":6},520.339766022,"Linoleoyl phophatidylcholine","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1","LSUXCWJOIAWGOU-UHFFFAOYSA-O","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1","LSUXCWJOIAWGOU-FTJOPAKQSA-O",0,1,1,71768170,"http://pubchem.ncbi.nlm.nih.gov/compound/71768170","chebi","Linoleoyl phophatidylcholine///ZINC13540302///[O-(2-O-Linoleoyl-L-glycero-3-phospho)choline]anion",null,70525,"CHEBI:76084","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76084","A lysophosphatidylcholine 18:2 in which the acyl group is specified as linoleoyl and is located at position 2.","C26H51NO7P+",{"$nulls":3},"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1","LSUXCWJOIAWGOU-FTJOPAKQSA-O",{"$nulls":6},520.339766022,"Linoleoyl phophatidylcholine","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1","LSUXCWJOIAWGOU-UHFFFAOYSA-O","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1","LSUXCWJOIAWGOU-FTJOPAKQSA-O",0,1,1,71768170,"http://pubchem.ncbi.nlm.nih.gov/compound/71768170","chebi","Linoleoyl phophatidylcholine///ZINC13540302///[O-(2-O-Linoleoyl-L-glycero-3-phospho)choline]anion",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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110567.859375), (135.11776733398438, 21412.458984375), (137.56680297851562, 3004.36083984375), (149.13296508789062, 4114.3388671875), (163.01634216308594, 4226.09375), (166.02680969238281, 43524.828125), (183.0535888671875, 513242.8125), (184.05770874023438, 11186.79296875), (184.0738525390625, 140786.328125), (199.03851318359375, 3136.86376953125), (229.2366943359375, 3194.433349609375), (229.26412963867188, 2783.76611328125), (239.482177734375, 4277.86376953125), (250.35443115234375, 3048.1650390625), (257.09158325195312, 14324.3837890625), (339.29043579101562, 302684.84375), (340.29351806640625, 29400.0859375), (445.27188110351562, 31347.546875), (503.3267822265625, 144841.71875), (504.33352661132812, 16300.376953125), (520.34161376953125, 30282.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZNEZZONMADKYTB-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00162744260685,"ZNEZZONMADKYTB-UHFFFAOYSA-N",504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,155300,"CHEBI:78591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78591","A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.0156649075079,"AWXQRWPOQLJGPZ-MTXADBHRSA-N",6384,{"$nulls":3},"C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",{"$nulls":5},"CPD-12937",498.349780712,"apo-4'-lycopenoate","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)","AWXQRWPOQLJGPZ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",0,1,0,50986065,"http://pubchem.ncbi.nlm.nih.gov/compound/50986065","metacyc","apo-4'-lycopenoate///apo-4'-lycopenoic 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acid",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,120884,"CHEBI:63069///CHEBI:7540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63069///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7540","A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,118824,{"$nulls":3},"C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",{"$nulls":6},520.326085128,"Glidobactin 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68425.1015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UEONHLLDVDPRRN-WCABUCBOSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 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acid",null,89353,{"$nulls":3},"C25H46NO7P","HMDB11484","http://www.hmdb.ca/metabolites/HMDB11484",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h3-4,6-7,9-10,24,27H,2,5,8,11-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-/t24-/m1/s1","OQKGGFIWKFEWBV-WCABUCBOSA-N",{"$nulls":3},"LMGP02050048","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050048",null,503.301189442,"LysoPE(0:0/20:3(11Z,14Z,17Z))","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h3-4,6-7,9-10,24,27H,2,5,8,11-23,26H2,1H3,(H,29,30)","OQKGGFIWKFEWBV-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h3-4,6-7,9-10,24,27H,2,5,8,11-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-/t24-/m1/s1","OQKGGFIWKFEWBV-WCABUCBOSA-N",0,1,0,53480933,"http://pubchem.ncbi.nlm.nih.gov/compound/53480933","lipidmaps///hmdb","LysoPE(0:0/20:3(11Z,14Z,17Z))///HMDB11484///(2-aminoethoxy)[(2R)-3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyloxy]propoxy]phosphinic 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description","C32H41NO4",{"$nulls":3},"InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20-,23+,24+,25-,26-,29+,30-,31+,32+/m0/s1","AEKBQYOSHUYACR-LSRUSGMUSA-N",{"$nulls":6},503.303558792,"Untitled","InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)","AEKBQYOSHUYACR-UHFFFAOYSA-N","InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20-,23+,24+,25-,26-,29+,30-,31+,32+/m0/s1","AEKBQYOSHUYACR-LSRUSGMUSA-N",0,0,0,{"$nulls":5},191962,null,null,"No description","C32H41NO4",{"$nulls":3},"InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20-,23+,24+,25-,26-,29+,30-,31+,32+/m0/s1","AEKBQYOSHUYACR-LSRUSGMUSA-N",{"$nulls":6},503.303558792,"Untitled","InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)","AEKBQYOSHUYACR-UHFFFAOYSA-N","InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20-,23+,24+,25-,26-,29+,30-,31+,32+/m0/s1","AEKBQYOSHUYACR-LSRUSGMUSA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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description","C32H41NO4",{"$nulls":3},"InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20+,23-,24-,25+,26-,29-,30+,31+,32+/m0/s1","AEKBQYOSHUYACR-BWWFVFGNSA-N",{"$nulls":6},503.303558792,"Untitled","InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)","AEKBQYOSHUYACR-UHFFFAOYSA-N","InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20+,23-,24-,25+,26-,29-,30+,31+,32+/m0/s1","AEKBQYOSHUYACR-BWWFVFGNSA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.000768055891605,"ZNEZZONMADKYTB-UHFFFAOYSA-N",504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,155300,"CHEBI:78591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78591","A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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68425.1015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_AWXQRWPOQLJGPZ-MTXADBHRSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0126355259332,"AWXQRWPOQLJGPZ-MTXADBHRSA-N",6384,{"$nulls":3},"C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",{"$nulls":5},"CPD-12937",498.349780712,"apo-4'-lycopenoate","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)","AWXQRWPOQLJGPZ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",0,1,0,50986065,"http://pubchem.ncbi.nlm.nih.gov/compound/50986065","metacyc","apo-4'-lycopenoate///apo-4'-lycopenoic acid",null,6384,{"$nulls":3},"C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",{"$nulls":5},"CPD-12937",498.349780712,"apo-4'-lycopenoate","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)","AWXQRWPOQLJGPZ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",0,1,0,50986065,"http://pubchem.ncbi.nlm.nih.gov/compound/50986065","metacyc","apo-4'-lycopenoate///apo-4'-lycopenoic 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The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,120884,"CHEBI:63069///CHEBI:7540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63069///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7540","A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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[2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,155300,"CHEBI:78591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78591","A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,120884,"CHEBI:63069///CHEBI:7540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63069///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7540","A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,118824,{"$nulls":3},"C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",{"$nulls":6},520.326085128,"Glidobactin A","InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)","TYGJUQYJMIOZLZ-UHFFFAOYSA-N","InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",0,1,0,6439229,"http://pubchem.ncbi.nlm.nih.gov/compound/6439229",null,"Glidobactin A///108351-50-4///2,4-Dodecadienamide, N-(2-hydroxy-1-(((10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)carbonyl)propyl)-, (5S-(3E,5R*,8R*(1R*(2E,4E),2S*),10R*))-///Glidbactin A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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(95.086006164550781, 62461.421875), (97.065238952636719, 8942.8330078125), (97.101799011230469, 52075.91796875), (98.984550476074219, 5422.0205078125), (99.0804443359375, 5263.0029296875), (103.08689117431641, 19677.552734375), (103.21897125244141, 4988.31005859375), (104.10081481933594, 9467.6455078125), (104.10744476318359, 249028.703125), (105.11065673828125, 25062.037109375), (107.08550262451172, 25038.529296875), (109.1015625, 32999.66796875), (111.08094787597656, 7711.33203125), (111.11703491210938, 9490.798828125), (115.46634674072266, 4847.46630859375), (121.10117340087891, 40441.6015625), (123.11701202392578, 9642.38671875), (125.00005340576172, 410765.75), (126.03957366943359, 4707.7451171875), (135.11726379394531, 34894.1796875), (139.11109924316406, 5270.9365234375), (149.13214111328125, 21668.05078125), (149.20536804199219, 5140.3212890625), (153.05450439453125, 5144.27783203125), (153.12837219238281, 5684.7724609375), (156.28871154785156, 4174.33203125), 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0.00054857990946]",0.0105221633978,"RNWSKZCVPICGIX-XQCPFYKGSA-N",108340,{"$nulls":3},"C25H46NO7P","HMDB11516","http://www.hmdb.ca/metabolites/HMDB11516",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-/t24-/m1/s1","RNWSKZCVPICGIX-XQCPFYKGSA-N",{"$nulls":3},"LMGP02050022","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050022",null,503.301189442,"PE(20:3(8Z,11Z,14Z)/0:0)","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30)","RNWSKZCVPICGIX-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-/t24-/m1/s1","RNWSKZCVPICGIX-XQCPFYKGSA-N",0,1,0,52925141,"http://pubchem.ncbi.nlm.nih.gov/compound/52925141","lipidmaps///hmdb","PE(20:3(8Z,11Z,14Z)/0:0)///1-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphoethanolamine///HMDB11516///LysoPE(20:3n6/0:0)///LysoPE(20:3w6/0:0)///Lyso-PE(20:3n6/0:0)///Lyso-PE(20:3w6/0:0)///LMGP02050022///LPE(20:3n6/0:0)///LPE(20:3w6/0:0)///Lysophosphatidylethanolamine(20:3n6/0:0)///Lysophosphatidylethanolamine(20:3w6/0:0)///LysoPE(20:3(8Z,11Z,14Z)/0:0)///1-homo-g-linolenoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine///1-homo-gamma-linolenoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine",null,108340,{"$nulls":3},"C25H46NO7P","HMDB11516","http://www.hmdb.ca/metabolites/HMDB11516",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-/t24-/m1/s1","RNWSKZCVPICGIX-XQCPFYKGSA-N",{"$nulls":3},"LMGP02050022","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050022",null,503.301189442,"PE(20:3(8Z,11Z,14Z)/0:0)","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30)","RNWSKZCVPICGIX-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-/t24-/m1/s1","RNWSKZCVPICGIX-XQCPFYKGSA-N",0,1,0,52925141,"http://pubchem.ncbi.nlm.nih.gov/compound/52925141","lipidmaps///hmdb","PE(20:3(8Z,11Z,14Z)/0:0)///1-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphoethanolamine///HMDB11516///LysoPE(20:3n6/0:0)///LysoPE(20:3w6/0:0)///Lyso-PE(20:3n6/0:0)///Lyso-PE(20:3w6/0:0)///LMGP02050022///LPE(20:3n6/0:0)///LPE(20:3w6/0:0)///Lysophosphatidylethanolamine(20:3n6/0:0)///Lysophosphatidylethanolamine(20:3w6/0:0)///LysoPE(20:3(8Z,11Z,14Z)/0:0)///1-homo-g-linolenoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine///1-homo-gamma-linolenoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.00060629457078,"HVRTXJHLQHIWJL-ITOVRFMFSA-N",186159,null,null,"No description","C29H42FNO5",{"$nulls":3},"InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",{"$nulls":6},503.304701664,"Untitled","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)","HVRTXJHLQHIWJL-UHFFFAOYSA-N","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",0,0,0,{"$nulls":5},186159,null,null,"No description","C29H42FNO5",{"$nulls":3},"InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",{"$nulls":6},503.304701664,"Untitled","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)","HVRTXJHLQHIWJL-UHFFFAOYSA-N","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.00101357858429,"ZNEZZONMADKYTB-UHFFFAOYSA-N",504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,155300,"CHEBI:78591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78591","A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,120884,"CHEBI:63069///CHEBI:7540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63069///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7540","A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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description","C30H48O5S",{"$nulls":3},"InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",{"$nulls":6},520.322245636,"Untitled","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)","PYDWQIQFFVIPKS-UHFFFAOYSA-N","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",0,0,0,{"$nulls":5},184362,null,null,"No description","C30H48O5S",{"$nulls":3},"InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",{"$nulls":6},520.322245636,"Untitled","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)","PYDWQIQFFVIPKS-UHFFFAOYSA-N","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,118824,{"$nulls":3},"C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",{"$nulls":6},520.326085128,"Glidobactin 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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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description","C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19?,20-,21+,22+,25+/m1/s1","TYGJUQYJMIOZLZ-LYLUYRAYSA-N",{"$nulls":6},520.326085128,"Untitled","InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)","TYGJUQYJMIOZLZ-UHFFFAOYSA-N","InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19?,20-,21+,22+,25+/m1/s1","TYGJUQYJMIOZLZ-LYLUYRAYSA-N",0,0,0,{"$nulls":5},170727,null,null,"No 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0.00054857990946]",1.90372853817E-4,"HRJBSUKSBJIMML-JQXFSTGHSA-N",44000,{"$nulls":3},"C30H48O7",{"$nulls":3},"InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25-,27-,28-,29+,30-/m0/s1","HRJBSUKSBJIMML-JQXFSTGHSA-N",{"$nulls":3},"LMST01090004","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01090004",null,520.340003876,"22-epi-Hippurin-1","InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3","HRJBSUKSBJIMML-UHFFFAOYSA-N","InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25-,27-,28-,29+,30-/m0/s1","HRJBSUKSBJIMML-JQXFSTGHSA-N",0,1,0,128330,"http://pubchem.ncbi.nlm.nih.gov/compound/128330","lipidmaps","22-epi-Hippurin-1///(2R,3S,5S,11S,20R,22S,24S)-24-Methyl-22,25-epoxyfurostan-2,3,11,20-tetraol 2-acetate///68130-28-9///Hippurin///(22S)-1alpha-acetoxy-5alpha-furospirostan-3alpha,11beta,20R-triol///Epihippurin 1///AC1L2TLL///CHEMBL508041///24-Methyl-22,25-epoxy-5alpha-furostan-2,3,11,20-tetrol 2-monoacetate///CTK8E0239///KST-1A7495///66536-82-1///AR-1A3007///LMST01090004///PL066159///(1'S,2S,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,15'R,16'S,18'S)-7',11',16'-TRIHYDROXY-4,5,5,7',9',13'-HEXAMETHYL-5'-OXASPIRO[OXOLANE-2,6'-PENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOSANE]-15'-YL ACETATE///Furostan-2,3,11,20-tetrol, 22,25-epoxy-24-methyl-, 2-acetate, (2alpha,3alpha,5alpha,11beta,22alpha,24S)-",null,44000,{"$nulls":3},"C30H48O7",{"$nulls":3},"InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25-,27-,28-,29+,30-/m0/s1","HRJBSUKSBJIMML-JQXFSTGHSA-N",{"$nulls":3},"LMST01090004","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01090004",null,520.340003876,"22-epi-Hippurin-1","InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3","HRJBSUKSBJIMML-UHFFFAOYSA-N","InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25-,27-,28-,29+,30-/m0/s1","HRJBSUKSBJIMML-JQXFSTGHSA-N",0,1,0,128330,"http://pubchem.ncbi.nlm.nih.gov/compound/128330","lipidmaps","22-epi-Hippurin-1///(2R,3S,5S,11S,20R,22S,24S)-24-Methyl-22,25-epoxyfurostan-2,3,11,20-tetraol 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acid",null,145763,{"$nulls":3},"C25H46NO7P","HMDB11515","http://www.hmdb.ca/metabolites/HMDB11515",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",{"$nulls":3},"LMGP02050066","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050066",null,503.301189442,"LysoPE(20:3(5Z,8Z,11Z)/0:0)","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)","YBDFPZJQBYCWBA-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",0,1,0,53480951,"http://pubchem.ncbi.nlm.nih.gov/compound/53480951","lipidmaps///hmdb","LysoPE(20:3(5Z,8Z,11Z)/0:0)///HMDB11515///LysoPE(20:3n9/0:0)///LysoPE(20:3w9/0:0)///Lyso-PE(20:3n9/0:0)///Lyso-PE(20:3w9/0:0)///LPE(20:3n9/0:0)///LPE(20:3w9/0:0)///Lysophosphatidylethanolamine(20:3n9/0:0)///Lysophosphatidylethanolamine(20:3w9/0:0)///1-meadoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine///(2-aminoethoxy)[(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic 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acid",null,29003,{"$nulls":3},"C25H46NO7P","HMDB11485","http://www.hmdb.ca/metabolites/HMDB11485",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","FJDVENKXPUIXRG-WMTBOZPISA-N",{"$nulls":3},"LMGP02050049","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050049",null,503.301189442,"LysoPE(0:0/20:3(5Z,8Z,11Z))","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)","FJDVENKXPUIXRG-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","FJDVENKXPUIXRG-WMTBOZPISA-N",0,1,0,53480934,"http://pubchem.ncbi.nlm.nih.gov/compound/53480934","lipidmaps///hmdb","LysoPE(0:0/20:3(5Z,8Z,11Z))///HMDB11485///LysoPE(0:0/20:3n9)///LysoPE(0:0/20:3w9)///Lyso-PE(0:0/20:3n9)///Lyso-PE(0:0/20:3w9)///LPE(0:0/20:3n9)///LPE(0:0/20:3w9)///Lysophosphatidylethanolamine(0:0/20:3n9)///Lysophosphatidylethanolamine(0:0/20:3w9)///1-hydroxy-2-meadoyl-sn-glycero-3-phosphoethanolamine///(2-aminoethoxy)[(2R)-3-hydroxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic 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description","C29H42FNO5",{"$nulls":3},"InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",{"$nulls":6},503.304701664,"Untitled","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)","HVRTXJHLQHIWJL-UHFFFAOYSA-N","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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(62.060863494873047, 18935.126953125), (67.055221557617188, 39502.0), (68.050521850585938, 4624.26123046875), (69.06744384765625, 4359.20458984375), (69.070831298828125, 87032.6328125), (69.948471069335938, 2884.017822265625), (71.08624267578125, 17094.60546875), (72.173294067382812, 7332.65478515625), (72.17681884765625, 4334.8798828125), (72.425437927246094, 2830.237060546875), (79.054908752441406, 13658.703125), (81.070724487304688, 56466.01953125), (82.015327453613281, 3244.72607421875), (83.078880310058594, 3463.427734375), (83.086410522460938, 73310.8125), (85.076881408691406, 598421.0), (85.101753234863281, 14619.31640625), (86.060867309570312, 42694.109375), (86.080070495605469, 5462.52734375), (86.097053527832031, 19733.22265625), (93.070587158203125, 21233.86328125), (95.086166381835938, 56756.84765625), (97.065444946289062, 5328.09912109375), (97.101898193359375, 46371.6796875), (98.984756469726562, 6914.09228515625), (103.08729553222656, 353472.15625), (107.08596801757812, 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460136.125), (340.29409790039062, 39300.390625), (445.27127075195312, 48143.9375), (503.32559204101562, 190003.65625), (504.330078125, 24208.2890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZNEZZONMADKYTB-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00180153535658,"ZNEZZONMADKYTB-UHFFFAOYSA-N",504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,155300,"CHEBI:78591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78591","A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.0172383990528,"AWXQRWPOQLJGPZ-MTXADBHRSA-N",6384,{"$nulls":3},"C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",{"$nulls":5},"CPD-12937",498.349780712,"apo-4'-lycopenoate","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)","AWXQRWPOQLJGPZ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",0,1,0,50986065,"http://pubchem.ncbi.nlm.nih.gov/compound/50986065","metacyc","apo-4'-lycopenoate///apo-4'-lycopenoic acid",null,6384,{"$nulls":3},"C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",{"$nulls":5},"CPD-12937",498.349780712,"apo-4'-lycopenoate","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)","AWXQRWPOQLJGPZ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",0,1,0,50986065,"http://pubchem.ncbi.nlm.nih.gov/compound/50986065","metacyc","apo-4'-lycopenoate///apo-4'-lycopenoic 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The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,120884,"CHEBI:63069///CHEBI:7540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63069///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7540","A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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description","C30H48O5S",{"$nulls":3},"InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",{"$nulls":6},520.322245636,"Untitled","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)","PYDWQIQFFVIPKS-UHFFFAOYSA-N","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",0,0,0,{"$nulls":5},184362,null,null,"No description","C30H48O5S",{"$nulls":3},"InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",{"$nulls":6},520.322245636,"Untitled","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)","PYDWQIQFFVIPKS-UHFFFAOYSA-N","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.0887680262352,"TYGJUQYJMIOZLZ-QQXADAIISA-N",118824,{"$nulls":3},"C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",{"$nulls":6},520.326085128,"Glidobactin 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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,118824,{"$nulls":3},"C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",{"$nulls":6},520.326085128,"Glidobactin 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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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description","C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19?,20-,21+,22+,25+/m1/s1","TYGJUQYJMIOZLZ-LYLUYRAYSA-N",{"$nulls":6},520.326085128,"Untitled","InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)","TYGJUQYJMIOZLZ-UHFFFAOYSA-N","InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19?,20-,21+,22+,25+/m1/s1","TYGJUQYJMIOZLZ-LYLUYRAYSA-N",0,0,0,{"$nulls":5},170727,null,null,"No description","C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19?,20-,21+,22+,25+/m1/s1","TYGJUQYJMIOZLZ-LYLUYRAYSA-N",{"$nulls":6},520.326085128,"Untitled","InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)","TYGJUQYJMIOZLZ-UHFFFAOYSA-N","InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19?,20-,21+,22+,25+/m1/s1","TYGJUQYJMIOZLZ-LYLUYRAYSA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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2-acetate///68130-28-9///Hippurin///(22S)-1alpha-acetoxy-5alpha-furospirostan-3alpha,11beta,20R-triol///Epihippurin 1///AC1L2TLL///CHEMBL508041///24-Methyl-22,25-epoxy-5alpha-furostan-2,3,11,20-tetrol 2-monoacetate///CTK8E0239///KST-1A7495///66536-82-1///AR-1A3007///LMST01090004///PL066159///(1'S,2S,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,15'R,16'S,18'S)-7',11',16'-TRIHYDROXY-4,5,5,7',9',13'-HEXAMETHYL-5'-OXASPIRO[OXOLANE-2,6'-PENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOSANE]-15'-YL ACETATE///Furostan-2,3,11,20-tetrol, 22,25-epoxy-24-methyl-, 2-acetate, 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description","C32H41NO4",{"$nulls":3},"InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20+,23-,24-,25+,26-,29-,30+,31+,32+/m0/s1","AEKBQYOSHUYACR-BWWFVFGNSA-N",{"$nulls":6},503.303558792,"Untitled","InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)","AEKBQYOSHUYACR-UHFFFAOYSA-N","InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20+,23-,24-,25+,26-,29-,30+,31+,32+/m0/s1","AEKBQYOSHUYACR-BWWFVFGNSA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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description","C29H42FNO5",{"$nulls":3},"InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",{"$nulls":6},503.304701664,"Untitled","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)","HVRTXJHLQHIWJL-UHFFFAOYSA-N","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",0,0,0,{"$nulls":5},186159,null,null,"No description","C29H42FNO5",{"$nulls":3},"InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",{"$nulls":6},503.304701664,"Untitled","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)","HVRTXJHLQHIWJL-UHFFFAOYSA-N","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.00193701973333,"ZNEZZONMADKYTB-UHFFFAOYSA-N",504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,155300,"CHEBI:78591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78591","A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,120884,"CHEBI:63069///CHEBI:7540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63069///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7540","A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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32087.689453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_PYDWQIQFFVIPKS-DLHNFVIESA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00457217366511,"PYDWQIQFFVIPKS-DLHNFVIESA-N",184362,null,null,"No description","C30H48O5S",{"$nulls":3},"InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",{"$nulls":6},520.322245636,"Untitled","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)","PYDWQIQFFVIPKS-UHFFFAOYSA-N","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",0,0,0,{"$nulls":5},184362,null,null,"No 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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,118824,{"$nulls":3},"C27H44N4O6",{"$nulls":3},"InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1","TYGJUQYJMIOZLZ-QQXADAIISA-N",{"$nulls":6},520.326085128,"Glidobactin 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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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acid",null,145763,{"$nulls":3},"C25H46NO7P","HMDB11515","http://www.hmdb.ca/metabolites/HMDB11515",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",{"$nulls":3},"LMGP02050066","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050066",null,503.301189442,"LysoPE(20:3(5Z,8Z,11Z)/0:0)","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)","YBDFPZJQBYCWBA-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",0,1,0,53480951,"http://pubchem.ncbi.nlm.nih.gov/compound/53480951","lipidmaps///hmdb","LysoPE(20:3(5Z,8Z,11Z)/0:0)///HMDB11515///LysoPE(20:3n9/0:0)///LysoPE(20:3w9/0:0)///Lyso-PE(20:3n9/0:0)///Lyso-PE(20:3w9/0:0)///LPE(20:3n9/0:0)///LPE(20:3w9/0:0)///Lysophosphatidylethanolamine(20:3n9/0:0)///Lysophosphatidylethanolamine(20:3w9/0:0)///1-meadoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine///(2-aminoethoxy)[(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic 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description","C29H42FNO5",{"$nulls":3},"InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",{"$nulls":6},503.304701664,"Untitled","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)","HVRTXJHLQHIWJL-UHFFFAOYSA-N","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",0,0,0,{"$nulls":5},186159,null,null,"No description","C29H42FNO5",{"$nulls":3},"InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",{"$nulls":6},503.304701664,"Untitled","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)","HVRTXJHLQHIWJL-UHFFFAOYSA-N","InChI=1S/C29H42FNO5/c1-17(2)24-8-21-9-27(15-32)23-7-6-19(4)22(23)10-28(21,29(24,27)26(33)34)16-35-25-14-31(12-18(3)11-30)13-20(5)36-25/h8,15,17,19-23,25H,3,6-7,9-14,16H2,1-2,4-5H3,(H,33,34)/t19-,20-,21+,22-,23-,25-,27+,28+,29+/m1/s1","HVRTXJHLQHIWJL-ITOVRFMFSA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
[521,6.5399912,4479886.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.067256927490234, 3264.035400390625), (55.053478240966797, 2618.611328125), (55.055278778076172, 43773.3671875), (57.034500122070312, 26602.484375), (57.070980072021484, 31970.3203125), (62.061122894287109, 28435.466796875), (62.806694030761719, 2962.56298828125), (67.055168151855469, 50654.5234375), (68.050376892089844, 5096.248046875), (69.070869445800781, 106724.640625), (71.086349487304688, 20909.72265625), (72.173377990722656, 9169.609375), (72.176872253417969, 3810.275390625), (74.060920715332031, 18190.361328125), (79.055061340332031, 20692.01171875), (79.271629333496094, 3248.989990234375), (81.070770263671875, 91143.5390625), (83.08636474609375, 88734.8828125), (85.076889038085938, 821557.3125), (85.10186767578125, 7614.06689453125), (86.060836791992188, 59583.8515625), (86.080123901367188, 13316.234375), (86.097183227539062, 23816.482421875), (93.070549011230469, 37598.3828125), (95.086311340332031, 83210.4296875), (97.065750122070312, 15112.0390625), (97.101982116699219, 61306.5859375), (98.985214233398438, 6945.576171875), (103.08729553222656, 543477.125), (103.93707275390625, 3907.12939453125), (104.09079742431641, 12741.94921875), (107.08628082275391, 28877.1640625), (109.10189056396484, 49350.51171875), (111.08154296875, 12801.0859375), (111.117431640625, 18515.32421875), (116.28858947753906, 3000.508056640625), (121.10159301757812, 45158.73046875), (123.11744689941406, 15904.2861328125), (125.00029754638672, 218455.4375), (135.11705017089844, 38574.63671875), (149.133056640625, 16334.318359375), (163.01603698730469, 21344.783203125), (163.14918518066406, 4747.51318359375), (166.02702331542969, 102855.6875), (181.02665710449219, 7110.05810546875), (183.05349731445312, 1005038.5), (184.05763244628906, 18415.6640625), (184.07377624511719, 216960.140625), (199.0372314453125, 13798.029296875), (239.48056030273438, 15001.787109375), (257.08999633789062, 42947.64453125), (309.27783203125, 6040.12451171875), (319.13650512695312, 3528.05419921875), (337.35665893554688, 3497.396240234375), (339.29025268554688, 609934.0), (340.2933349609375, 55906.71484375), (445.27349853515625, 68401.1015625), (503.32568359375, 254709.296875), (504.33035278320312, 32087.689453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZNEZZONMADKYTB-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00138999914305,"ZNEZZONMADKYTB-UHFFFAOYSA-N",504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,155300,"CHEBI:78591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78591","A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.0169996912886,"AWXQRWPOQLJGPZ-MTXADBHRSA-N",6384,{"$nulls":3},"C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",{"$nulls":5},"CPD-12937",498.349780712,"apo-4'-lycopenoate","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)","AWXQRWPOQLJGPZ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",0,1,0,50986065,"http://pubchem.ncbi.nlm.nih.gov/compound/50986065","metacyc","apo-4'-lycopenoate///apo-4'-lycopenoic acid",null,6384,{"$nulls":3},"C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",{"$nulls":5},"CPD-12937",498.349780712,"apo-4'-lycopenoate","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)","AWXQRWPOQLJGPZ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+","AWXQRWPOQLJGPZ-MTXADBHRSA-N",0,1,0,50986065,"http://pubchem.ncbi.nlm.nih.gov/compound/50986065","metacyc","apo-4'-lycopenoate///apo-4'-lycopenoic 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The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,120884,"CHEBI:63069///CHEBI:7540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63069///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7540","A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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(184.07382202148438, 179623.53125), (239.07981872558594, 4068.3974609375), (257.09075927734375, 31317.6953125), (262.42388916015625, 3145.996826171875), (309.28359985351562, 3237.612060546875), (339.29019165039062, 369572.9375), (340.29339599609375, 29723.296875), (445.27337646484375, 42830.921875), (503.32601928710938, 124042.3125), (504.33053588867188, 15340.1708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_PYDWQIQFFVIPKS-DLHNFVIESA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00607152406536,"PYDWQIQFFVIPKS-DLHNFVIESA-N",184362,null,null,"No description","C30H48O5S",{"$nulls":3},"InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",{"$nulls":6},520.322245636,"Untitled","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)","PYDWQIQFFVIPKS-UHFFFAOYSA-N","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",0,0,0,{"$nulls":5},184362,null,null,"No description","C30H48O5S",{"$nulls":3},"InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",{"$nulls":6},520.322245636,"Untitled","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)","PYDWQIQFFVIPKS-UHFFFAOYSA-N","InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1","PYDWQIQFFVIPKS-DLHNFVIESA-N",0,0,0,{"$nulls":5},6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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A///AC1O5R8Z///LP066754///LS-63389///(2E,4E)-N-[(1S,2R)-2-HYDROXY-1-{[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]CARBAMOYL}PROPYL]DODECA-2,4-DIENAMIDE///(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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0.00054857990946]",0.0178548696684,"YBDFPZJQBYCWBA-WMTBOZPISA-N",145763,{"$nulls":3},"C25H46NO7P","HMDB11515","http://www.hmdb.ca/metabolites/HMDB11515",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",{"$nulls":3},"LMGP02050066","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050066",null,503.301189442,"LysoPE(20:3(5Z,8Z,11Z)/0:0)","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)","YBDFPZJQBYCWBA-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",0,1,0,53480951,"http://pubchem.ncbi.nlm.nih.gov/compound/53480951","lipidmaps///hmdb","LysoPE(20:3(5Z,8Z,11Z)/0:0)///HMDB11515///LysoPE(20:3n9/0:0)///LysoPE(20:3w9/0:0)///Lyso-PE(20:3n9/0:0)///Lyso-PE(20:3w9/0:0)///LPE(20:3n9/0:0)///LPE(20:3w9/0:0)///Lysophosphatidylethanolamine(20:3n9/0:0)///Lysophosphatidylethanolamine(20:3w9/0:0)///1-meadoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine///(2-aminoethoxy)[(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid",null,145763,{"$nulls":3},"C25H46NO7P","HMDB11515","http://www.hmdb.ca/metabolites/HMDB11515",null,"InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",{"$nulls":3},"LMGP02050066","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02050066",null,503.301189442,"LysoPE(20:3(5Z,8Z,11Z)/0:0)","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)","YBDFPZJQBYCWBA-UHFFFAOYSA-N","InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1","YBDFPZJQBYCWBA-WMTBOZPISA-N",0,1,0,53480951,"http://pubchem.ncbi.nlm.nih.gov/compound/53480951","lipidmaps///hmdb","LysoPE(20:3(5Z,8Z,11Z)/0:0)///HMDB11515///LysoPE(20:3n9/0:0)///LysoPE(20:3w9/0:0)///Lyso-PE(20:3n9/0:0)///Lyso-PE(20:3w9/0:0)///LPE(20:3n9/0:0)///LPE(20:3w9/0:0)///Lysophosphatidylethanolamine(20:3n9/0:0)///Lysophosphatidylethanolamine(20:3w9/0:0)///1-meadoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine///(2-aminoethoxy)[(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic 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0.00054857990946]",0.00194013259151,"ZNEZZONMADKYTB-UHFFFAOYSA-N",504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,504,{"$nulls":3},"C25H45NO9",{"$nulls":3},"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",{"$nulls":6},503.30943202,"NSC114781","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N",0,1,0,494094,"http://pubchem.ncbi.nlm.nih.gov/compound/494094","MetAtlas","NSC114781///AC1LAS87///2H-Puran-2-acetamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2-methoxy-5, 6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R*(2S*,5S*,6S*)]], 4.beta.,6.beta.(R*)]]-///2H-Pyran-2-glycolamide, N-[[6-(2,3-dimethoxypropyl)tetrahydro-3-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide///N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,155300,"CHEBI:78591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78591","A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.","C25H45NO9",null,null,66446,"InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",null,"C15760","http://www.genome.jp/dbget-bin/www_bget?C15760",{"$nulls":3},503.30943202,"Pederin","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)","ZNEZZONMADKYTB-UHFFFAOYSA-N","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1","ZNEZZONMADKYTB-VRCUBXEUSA-N",0,1,0,5381287,"http://pubchem.ncbi.nlm.nih.gov/compound/5381287","chebi///wikidata///img","Pederin///Pederine///NSC 114781///27973-72-4///(+)-pederin///2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-///D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-///paederine///NSC114781///(+)-pederine///AC1NTHKQ///UNII-B8F7J348GJ///SCHEMBL452974///B8F7J348GJ///CHEBI:78591///NSC-114781///HE331287///LS-127316///C15760///(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide///(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide///2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-///2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))- (9CI)///2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-",null,6025,"D","GenotypeAN2",22101.60156,5435.50423087,4.06615478919,0.00967042075575,"521.3496@8.03",0.177386205565,8.03]
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The major species at pH 7.3.///A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid.","C35H46O2",{"$nulls":3},"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",null,"C08607","http://www.genome.jp/dbget-bin/www_bget?C08607","LMPR01070206","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR01070206","CPD-12930",498.349780712,"Neurosporaxanthin","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)","UGJYMKZYSUMAKJ-UHFFFAOYSA-N","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","UGJYMKZYSUMAKJ-ZGMBEONKSA-N",0,1,0,637039,"http://pubchem.ncbi.nlm.nih.gov/compound/637039","chebi///lipidmaps///metacyc","Neurosporaxanthin///all-trans-Neurosporaxanthin///4'-apo-beta-caroten-4'-oic acid///2468-88-4///beta-apo-4'-carotenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-///AC1LCTDP///Neurosporaxanthin, all-trans-///SCHEMBL114498///CHEBI:7540///4'-Apo-.gamma.-carotenoic acid///UGJYMKZYSUMAKJ-ZGMBEONKSA-N///LMPR01070206///4'-apo-beta,psi-caroten-4'-oic acid///4'-Apo-.beta.,.psi.-carotenoic acid///4'-Apo-.gamma.-carotenoic acid, all-trans-///C08607///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid///(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid///2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-///2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid///InChI=1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22",null,120884,"CHEBI:63069///CHEBI:7540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63069///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7540","A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. 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(189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AGBQKNBQESQNJD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.54084092111E-4,"AGBQKNBQESQNJD-UHFFFAOYSA-N",2203,"CHEBI:16494///CHEBI:30313","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16494///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30313","A thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3.///A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",null,"C00725","http://www.genome.jp/dbget-bin/www_bget?C00725",{"$nulls":3},206.043521688,"dl-Thioctic acid","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",0,1,0,864,"http://pubchem.ncbi.nlm.nih.gov/compound/864","chebi///wikidata","dl-Thioctic acid///thioctic acid///alpha-Lipoic acid///1077-28-7///5-(1,2-Dithiolan-3-yl)pentanoic acid///lipoic acid///1,2-dithiolane-3-pentanoic acid///DL-alpha-Lipoic acid///6,8-Thioctic acid///6-Thioctic acid///Biletan///DL-6,8-Thioctic acid///Thioctacid///Rac-lipoate///DL-6-Thioctic acid///1,2-Dithiolane-3-valeric acid///alpha Lipoic Acid///6,8-Dithiooctanoic acid///6,8-Thiotic acid///Thioctansaeure///Liposan///Lipothion///5-(1,2-Dithiolan-3-yl)valeric acid///5-(Dithiolan-3-yl)valeric acid///liponic acid///Thioctic acid dl-form///dl-Lipoic acid///alpha-Liponsaeure///6-Thiotic acid///DL-.alpha.-Lipoic acid///5-(dithiolan-3-yl)pentanoic acid///Thioctsaeure///Thioktsaeure///Tioctidasi///Tioctacid///Acetate-replacing factor///Thiooctic acid///(+/-)-1,2-Dithiolane-3-pentanoic acid///DL-1,2-Dithiolane 3-valeric acid///(RS)-Lipoic acid///.alpha.-Liponic acid///CHEBI:16494///()-alpha-Lipoic acid///C8H14O2S2///62-46-4///DL-1,2-Dithiolane-3-valeric acid///Lip(S2)///(.+-.)-Lipoic acid///NSC 90788///NSC 628502///(RS)-.alpha.-Lipoic acid///(+-)-1,2-Dithiolane-3-pentanoic acid///5-[3-(1,2-dithiolanyl)]pentanoic acid///Thioctsan///CHEMBL33864///alphalipoic acid///(.+-.)-.alpha.-Lipoic acid///AGBQKNBQESQNJD-UHFFFAOYSA-N///alpha-liponic acid///1,2-DITHIOLANE-3-VALERIC ACID, (+-)-///NSC90788///DL-1,2-Dithiolan-3-valeriansaeure///EINECS 214-071-2///MFCD00005474///()-1,2-Dithiolane-3-pentanoic acid///BRN 0081853///Thioctic acid (JAN)///Thioctic acid [JAN]///NCGC00016032-06///DL-1,2-Dithiolan-3-valeriansaeure [German]///DSSTox_CID_5508///DSSTox_RID_77816///DSSTox_GSID_25508///Thioctidase///Thiogamma///1,2-Dithiolane-3-pentanoic acid, (+-)- (9CI)///Protogen A///L-Thioctic acid///Thiooctanoic acid///biomolipon///duralipon///AlphaLipogamma///biomo lipon///espa lipon///espa-lipon///Alpha Lipogamma///Alpha-Lipogamma///Pleomix Alpha///Thioctacide T///Verla Lipon///AlphaLipon Stada///.alpha.-Lipoic acid///Alpha Lippon AL///Alpha Lipon Stada///Alpha-Lipon Stada///SMR000058198///CAS-1077-28-7///Pyruvate oxidation factor///alpha Liponsaure von ct///Lipoicacid///Berlition///Tioctidasi acetate replacing factor///DL-6,8-DITHIOOCTANOIC ACID///DL-Thiocticacid///D,L-Lipoic acid///Thiotomin (TN)///Lipoic acid, alpha///D,L-Thioctic acid///lipoic acid (LA)///( )-a-Lipoic acid///LIPOIC-ACID///Thioktsaeure [German]///PubChem14559///Spectrum_001618///5-(1,2-dithiolan-3-yl)-pentanoate///Thioctic acid, dl-form///R(+)Alpha Lipoic Acid///Spectrum2_001605///Spectrum3_001188///Spectrum4_000217///Spectrum5_001298///cid_864///(.+-.)-Thioctic acid///ACMC-209ug2///bmse000542///Epitope ID:150922///(.+/-.)-Lipoic acid///alpha-Liponsaeure [German]///AC1Q5W3Z///ACMC-1BU44///SCHEMBL51065///BSPBio_002835///KBioGR_000853///KBioSS_002098///MLS000069736///MLS001332379///MLS001332380///MLS002153365///DivK1c_000912///SPECTRUM1503941///T1395_SIGMA///T5625_SIGMA///(R)-(+)- a-Lipoic acid///SPBio_001609///AC1L1A75///T5625_SIAL///5-(3-dithiolanyl)pentanoic acid///62320_FLUKA///62320_SIGMA///BDBM10515///C8H13O2S2///CTK8G6693///HMS502N14///KBio1_000912///KBio2_002098///KBio2_004666///KBio2_007234///KBio3_002335///NINDS_000912///BB_NC-1525///HMS1922M22///HMS3649H08///Pharmakon1600-01503941///HY-N0492///EINECS 200-534-6///Tox21_110285///Tox21_201808///Tox21_303092///AR-1H0474///BBL013878///CCG-39063///dl-1,2-Dithiolane-3-pentanoic acid///LS-448///NSC-90788///NSC628502///NSC758651///SBB003484///STK801969///AKOS000121582///AKOS016339634///Tox21_110285_1///AM84329///AN-6965///CS-4370///CS11282///DB00166///EBD2203019///KS-1322///LS40210///MCULE-1034910084///NSC-758651///RP26250///TRA0030345///( )-1,2-Dithiolane-3-pentanoic acid///BRN 0122410///IDI1_000912///NCGC00016032-02///NCGC00016032-03///NCGC00016032-04///NCGC00016032-05///NCGC00016032-07///NCGC00016032-08///NCGC00016032-09///NCGC00016032-11///NCGC00090872-01///NCGC00090872-02///NCGC00090872-03///NCGC00090872-04///NCGC00090872-05///NCGC00256970-01///NCGC00259357-01///AC-14542///AK-72974///AN-41842///BR-72974///HE002655///KB-50374///LP060994///LS-63315///NCI60_042014///O217///SC-12524///SC-16262///ST073359///1,2-Dithiolane-3-pentanoic acid, (+-)-///5-(1,2-Dithiolan-3-yl)pentanoic acid #///AB0010770///TR-001856///1,2-Dithiolane-3-valeric acid, (.+-.)-///FT-0622068///FT-0625429///FT-0658236///FT-0670812///L0058///ST24032861///1,2-Dithiolane-3-pentanoic acid, (.+-.)-///1,2-Dithiolane-3-valeric acid, (.+/-.)-///1,2-Dithiolane-3-pentanoic acid, (.+/-.)-///3049-EP2316827A1///C00725///D00086///J10446///M-5249///5-19-07-00237 (Beilstein Handbook Reference)///I09-0884///T5225158///F2191-0208///27779-68-6",null,2203,"CHEBI:16494///CHEBI:30313","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16494///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30313","A thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3.///A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",null,"C00725","http://www.genome.jp/dbget-bin/www_bget?C00725",{"$nulls":3},206.043521688,"dl-Thioctic acid","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",0,1,0,864,"http://pubchem.ncbi.nlm.nih.gov/compound/864","chebi///wikidata","dl-Thioctic acid///thioctic acid///alpha-Lipoic acid///1077-28-7///5-(1,2-Dithiolan-3-yl)pentanoic acid///lipoic acid///1,2-dithiolane-3-pentanoic acid///DL-alpha-Lipoic acid///6,8-Thioctic acid///6-Thioctic acid///Biletan///DL-6,8-Thioctic acid///Thioctacid///Rac-lipoate///DL-6-Thioctic acid///1,2-Dithiolane-3-valeric acid///alpha Lipoic Acid///6,8-Dithiooctanoic acid///6,8-Thiotic acid///Thioctansaeure///Liposan///Lipothion///5-(1,2-Dithiolan-3-yl)valeric acid///5-(Dithiolan-3-yl)valeric acid///liponic acid///Thioctic acid dl-form///dl-Lipoic acid///alpha-Liponsaeure///6-Thiotic acid///DL-.alpha.-Lipoic acid///5-(dithiolan-3-yl)pentanoic acid///Thioctsaeure///Thioktsaeure///Tioctidasi///Tioctacid///Acetate-replacing factor///Thiooctic acid///(+/-)-1,2-Dithiolane-3-pentanoic acid///DL-1,2-Dithiolane 3-valeric acid///(RS)-Lipoic acid///.alpha.-Liponic acid///CHEBI:16494///()-alpha-Lipoic acid///C8H14O2S2///62-46-4///DL-1,2-Dithiolane-3-valeric acid///Lip(S2)///(.+-.)-Lipoic acid///NSC 90788///NSC 628502///(RS)-.alpha.-Lipoic acid///(+-)-1,2-Dithiolane-3-pentanoic acid///5-[3-(1,2-dithiolanyl)]pentanoic acid///Thioctsan///CHEMBL33864///alphalipoic acid///(.+-.)-.alpha.-Lipoic acid///AGBQKNBQESQNJD-UHFFFAOYSA-N///alpha-liponic acid///1,2-DITHIOLANE-3-VALERIC ACID, (+-)-///NSC90788///DL-1,2-Dithiolan-3-valeriansaeure///EINECS 214-071-2///MFCD00005474///()-1,2-Dithiolane-3-pentanoic acid///BRN 0081853///Thioctic acid (JAN)///Thioctic acid [JAN]///NCGC00016032-06///DL-1,2-Dithiolan-3-valeriansaeure [German]///DSSTox_CID_5508///DSSTox_RID_77816///DSSTox_GSID_25508///Thioctidase///Thiogamma///1,2-Dithiolane-3-pentanoic acid, (+-)- (9CI)///Protogen A///L-Thioctic acid///Thiooctanoic acid///biomolipon///duralipon///AlphaLipogamma///biomo lipon///espa lipon///espa-lipon///Alpha Lipogamma///Alpha-Lipogamma///Pleomix Alpha///Thioctacide T///Verla Lipon///AlphaLipon Stada///.alpha.-Lipoic acid///Alpha Lippon AL///Alpha Lipon Stada///Alpha-Lipon Stada///SMR000058198///CAS-1077-28-7///Pyruvate oxidation factor///alpha Liponsaure von ct///Lipoicacid///Berlition///Tioctidasi acetate replacing factor///DL-6,8-DITHIOOCTANOIC ACID///DL-Thiocticacid///D,L-Lipoic acid///Thiotomin (TN)///Lipoic acid, alpha///D,L-Thioctic acid///lipoic acid (LA)///( )-a-Lipoic acid///LIPOIC-ACID///Thioktsaeure [German]///PubChem14559///Spectrum_001618///5-(1,2-dithiolan-3-yl)-pentanoate///Thioctic acid, dl-form///R(+)Alpha Lipoic Acid///Spectrum2_001605///Spectrum3_001188///Spectrum4_000217///Spectrum5_001298///cid_864///(.+-.)-Thioctic acid///ACMC-209ug2///bmse000542///Epitope ID:150922///(.+/-.)-Lipoic acid///alpha-Liponsaeure [German]///AC1Q5W3Z///ACMC-1BU44///SCHEMBL51065///BSPBio_002835///KBioGR_000853///KBioSS_002098///MLS000069736///MLS001332379///MLS001332380///MLS002153365///DivK1c_000912///SPECTRUM1503941///T1395_SIGMA///T5625_SIGMA///(R)-(+)- a-Lipoic acid///SPBio_001609///AC1L1A75///T5625_SIAL///5-(3-dithiolanyl)pentanoic acid///62320_FLUKA///62320_SIGMA///BDBM10515///C8H13O2S2///CTK8G6693///HMS502N14///KBio1_000912///KBio2_002098///KBio2_004666///KBio2_007234///KBio3_002335///NINDS_000912///BB_NC-1525///HMS1922M22///HMS3649H08///Pharmakon1600-01503941///HY-N0492///EINECS 200-534-6///Tox21_110285///Tox21_201808///Tox21_303092///AR-1H0474///BBL013878///CCG-39063///dl-1,2-Dithiolane-3-pentanoic acid///LS-448///NSC-90788///NSC628502///NSC758651///SBB003484///STK801969///AKOS000121582///AKOS016339634///Tox21_110285_1///AM84329///AN-6965///CS-4370///CS11282///DB00166///EBD2203019///KS-1322///LS40210///MCULE-1034910084///NSC-758651///RP26250///TRA0030345///( )-1,2-Dithiolane-3-pentanoic acid///BRN 0122410///IDI1_000912///NCGC00016032-02///NCGC00016032-03///NCGC00016032-04///NCGC00016032-05///NCGC00016032-07///NCGC00016032-08///NCGC00016032-09///NCGC00016032-11///NCGC00090872-01///NCGC00090872-02///NCGC00090872-03///NCGC00090872-04///NCGC00090872-05///NCGC00256970-01///NCGC00259357-01///AC-14542///AK-72974///AN-41842///BR-72974///HE002655///KB-50374///LP060994///LS-63315///NCI60_042014///O217///SC-12524///SC-16262///ST073359///1,2-Dithiolane-3-pentanoic acid, (+-)-///5-(1,2-Dithiolan-3-yl)pentanoic acid #///AB0010770///TR-001856///1,2-Dithiolane-3-valeric acid, (.+-.)-///FT-0622068///FT-0625429///FT-0658236///FT-0670812///L0058///ST24032861///1,2-Dithiolane-3-pentanoic acid, (.+-.)-///1,2-Dithiolane-3-valeric acid, (.+/-.)-///1,2-Dithiolane-3-pentanoic acid, (.+/-.)-///3049-EP2316827A1///C00725///D00086///J10446///M-5249///5-19-07-00237 (Beilstein Handbook Reference)///I09-0884///T5225158///F2191-0208///27779-68-6",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AGBQKNBQESQNJD-ZETCQYMHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.54084092111E-4,"AGBQKNBQESQNJD-ZETCQYMHSA-N",2127,"CHEBI:43796","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43796","The (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",{"$nulls":6},206.043521688,"1077-27-6","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",0,1,0,445125,"http://pubchem.ncbi.nlm.nih.gov/compound/445125","chebi","1077-27-6///(S)-5-(1,2-Dithiolan-3-yl)pentanoic acid///(S)-lipoic acid///5-[(3S)-dithiolan-3-yl]pentanoic acid///S-LA///L-6-thioctic acid///L-6,8-thioctic acid///(S)-alpha-Lipoic Acid///lipoic acid///CHEBI:43796///5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid///L-1,2-dithiolane 3-valeric acid///Thiogamma///Lipoec///Tiobec///L-Thioctic acid///Byodinoral 300///R-(+)-Thioctic acid///SLA///S-Lipoate///62-46-4///(S)-Thioctic Acid///(S)-a-lipoic acid///Thioctic acid l-form///(-)-Thioctic Acid///PubChem6068///AC1L9HGU///Lopac-T-5625///(S)-(-)-lipoic acid///UNII-J2Y905FQ57///(R)-(+)-|A-Lipoic Acid///(S)-(-)-|A-Lipoic Acid///SCHEMBL2128472///CHEMBL1234071///CTK0H9520///AGBQKNBQESQNJD-ZETCQYMHSA-N///J2Y905FQ57///ZINC1532729///ANW-44890///AKOS016842424///AN-7040///5-[(3S)-3-dithiolanyl]pentanoic acid///(3S)-1,2-Dithiolane-3-pentanoic Acid///NCGC00016032-01///1,2-Dithiolane-3-pentanoic acid, (S)-///1,2-Dithiolane-3-pentanoicacid, (3S)-///AJ-26805///AK-72935///BR-72935///HE044675///KB-05524///1,2-Dithiolane-3-pentanoic acid, (3S)-///KB-196423///ST2402837///TC-133635///L0208///A801750///3B1-000338///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-ZETCQYMHSA-N",null,2127,"CHEBI:43796","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43796","The (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",{"$nulls":6},206.043521688,"1077-27-6","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",0,1,0,445125,"http://pubchem.ncbi.nlm.nih.gov/compound/445125","chebi","1077-27-6///(S)-5-(1,2-Dithiolan-3-yl)pentanoic acid///(S)-lipoic acid///5-[(3S)-dithiolan-3-yl]pentanoic acid///S-LA///L-6-thioctic acid///L-6,8-thioctic acid///(S)-alpha-Lipoic Acid///lipoic acid///CHEBI:43796///5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid///L-1,2-dithiolane 3-valeric acid///Thiogamma///Lipoec///Tiobec///L-Thioctic acid///Byodinoral 300///R-(+)-Thioctic acid///SLA///S-Lipoate///62-46-4///(S)-Thioctic Acid///(S)-a-lipoic acid///Thioctic acid l-form///(-)-Thioctic Acid///PubChem6068///AC1L9HGU///Lopac-T-5625///(S)-(-)-lipoic acid///UNII-J2Y905FQ57///(R)-(+)-|A-Lipoic Acid///(S)-(-)-|A-Lipoic Acid///SCHEMBL2128472///CHEMBL1234071///CTK0H9520///AGBQKNBQESQNJD-ZETCQYMHSA-N///J2Y905FQ57///ZINC1532729///ANW-44890///AKOS016842424///AN-7040///5-[(3S)-3-dithiolanyl]pentanoic acid///(3S)-1,2-Dithiolane-3-pentanoic Acid///NCGC00016032-01///1,2-Dithiolane-3-pentanoic acid, (S)-///1,2-Dithiolane-3-pentanoicacid, (3S)-///AJ-26805///AK-72935///BR-72935///HE044675///KB-05524///1,2-Dithiolane-3-pentanoic acid, (3S)-///KB-196423///ST2402837///TC-133635///L0208///A801750///3B1-000338///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-ZETCQYMHSA-N",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AGBQKNBQESQNJD-SSDOTTSWSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.54084092111E-4,"AGBQKNBQESQNJD-SSDOTTSWSA-N",2131,"CHEBI:83088///CHEBI:30314","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83088///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30314","A lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.///The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties.","C8H14O2S2","HMDB01451///HMDB14312","http://www.hmdb.ca/metabolites/HMDB01451///http://www.hmdb.ca/metabolites/HMDB14312",null,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",null,"C00725\nC16241///C16241///C00725","http://www.genome.jp/dbget-bin/www_bget?C00725\nC16241///http://www.genome.jp/dbget-bin/www_bget?C16241///http://www.genome.jp/dbget-bin/www_bget?C00725","LMFA01130001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130001","LIPOIC-ACID",206.043521688,"1200-22-2","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",0,1,0,6112,"http://pubchem.ncbi.nlm.nih.gov/compound/6112","chebi///lipidmaps///metacyc///hmdb","1200-22-2///lipoic acid///(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid///R-(+)-alpha-Lipoic acid///(+)-alpha-Lipoic acid///lipoate///Heparlipon///R-Lipoic acid///(R)-lipoic acid///(R)-(+)-1,2-Dithiolane-3-pentanoic acid///1,2-Dithiolane-3R-pentanoic acid///Thioctic acid d-form///(R)-1,2-Dithiolane-3-pentanoic acid///Tioctic Acid///(R)-(+)-lipoic acid///R-Lipoate///(R)-1,2-Dithiolane-3-valeric Acid///5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid///(R)-Thioctic Acid///R-alpha-Lipoic acid///5-[(3R)-dithiolan-3-yl]pentanoic acid///R-(+)-Lipoic acid///(R)-(+)-Lipoate///(R)-6,8-thioctic acid///(+/-)-alpha-Lipoic acid///Thioctsan///CHEMBL134342///CHEBI:30314///dl-Thioctate///(+)-1,2-Dithiolane-3-valeric Acid///(3R)-1,2-Dithiolane-3-pentanoic Acid///R-(+)-1,2-Dithiolane-3-pentanoic acid///6,8-thioctate///62-46-4///Thioctidase///Thiogamma///Lipoec///Tiobec///Protogen A///Thiooctanoic acid///alpha-liponic acid///Byodinoral 300///liponate///thioctate///.alpha.-Lipoic acid///6-thioctate///6-thiotate///R-(+)-Thioctic acid///Pyruvate oxidation factor///6,8-thiotate///Thiooctanoate///Tioctidasi acetate replacing factor///alpha Lipoate///alpha-Liponate///DL-6,8-DITHIOOCTANOIC ACID///dl-Lipoate///Thioctanoic acid///Rac-lipoic acid///D-Thioctic acid///1,2-dithiolane-3-pentanoate///DL-alpha-Lipoate///DL-6-Thioctate///(RS)-Lipoate///(+)-alpha-Lipoate///6,8-Dithiooctanoate///(RS)-alpha-Lipoate///DL-6,8-Thioctate///5-(1,2-dithiolan-3-yl)pentanoate///Thioctic acid, d form///5-[3-(1,2-dithiolanyl)]pentanoate///acetate replacing factor///(R)-alpha-Lipoic acid///(y)-alpha-Lipoic Acid///(?)-alpha-Lipoic Acid///(RS)-alpha-Lipoic acid///AC1L1LTX///DL-6,8-Dithiooctanoate///R-LA///UNII-VLL71EBS9Z///VLL71EBS9Z///SCHEMBL7924///(R)-(+)--Lipoic acid///DL-Thioctic acid > 98%///Lopac0_001129///KSC489O5H///(r)-(+)-alpha-lipoic acid///1,2-Dithiolane-3R-pentanoate///579602_ALDRICH///GTPL4822///STOCK1N-43250///CTK3I9753///HMDB01451///AGBQKNBQESQNJD-SSDOTTSWSA-N///HMS3263B19///(R)-1,2-Dithiolane-3-pentanoate///ACT02368///ZINC1544807///Tox21_501129///ANW-43728///BDBM50106731///CL-007///DNC008121///LMFA01130001///MFCD01631142///(+-)-1,2-Dithiolane-3-pentanoate///(R)-6,8-DITHIOOCTANOIC ACID///AKOS015892879///AB09328///AN-8308///CCG-205204///CS-5076///CS-O-30809///EBD2198043///LP01129///MCULE-3939318333///(+-)-1,2-Dithiolane-3-valeric acid///5-[(3R)-3-dithiolanyl]pentanoic acid///NCGC00094396-01///NCGC00094396-02///NCGC00094396-03///NCGC00094396-04///NCGC00094396-05///NCGC00261814-01///1,2-Dithiolane-3-pentanoic acid, (R)-///AC-11124///AJ-26871///AK-68233///BR-68233///H452///HE044674///HE300921///HY-18733///KB-02702///AB0008544///AB1009443///TL8004155///TR-003330///EU-0101129///L0207///ST24026437///delta-[3-(1,2-dithiacyclopentyl)]pentanoate///C16241///M-2153///T 5625///delta-[3-(1,2-dithiacyclopentyl)]pentanoic acid///A804416///I04-0855///Q-201824///(R)-(+)-5-(1,2-DITHIOLAN-3-YL)PENTANOIC ACID///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-SSDOTTSWSA-N///1,2-Dithiolane-3-pentanoic acid; 5-(1,2-Dithiolan-3-yl)valeric acid",null,2131,"CHEBI:83088///CHEBI:30314","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83088///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30314","A lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.///The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties.","C8H14O2S2","HMDB01451///HMDB14312","http://www.hmdb.ca/metabolites/HMDB01451///http://www.hmdb.ca/metabolites/HMDB14312",null,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",null,"C00725\nC16241///C16241///C00725","http://www.genome.jp/dbget-bin/www_bget?C00725\nC16241///http://www.genome.jp/dbget-bin/www_bget?C16241///http://www.genome.jp/dbget-bin/www_bget?C00725","LMFA01130001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130001","LIPOIC-ACID",206.043521688,"1200-22-2","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",0,1,0,6112,"http://pubchem.ncbi.nlm.nih.gov/compound/6112","chebi///lipidmaps///metacyc///hmdb","1200-22-2///lipoic acid///(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid///R-(+)-alpha-Lipoic acid///(+)-alpha-Lipoic acid///lipoate///Heparlipon///R-Lipoic acid///(R)-lipoic acid///(R)-(+)-1,2-Dithiolane-3-pentanoic acid///1,2-Dithiolane-3R-pentanoic acid///Thioctic acid d-form///(R)-1,2-Dithiolane-3-pentanoic acid///Tioctic Acid///(R)-(+)-lipoic acid///R-Lipoate///(R)-1,2-Dithiolane-3-valeric Acid///5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid///(R)-Thioctic Acid///R-alpha-Lipoic acid///5-[(3R)-dithiolan-3-yl]pentanoic acid///R-(+)-Lipoic acid///(R)-(+)-Lipoate///(R)-6,8-thioctic acid///(+/-)-alpha-Lipoic acid///Thioctsan///CHEMBL134342///CHEBI:30314///dl-Thioctate///(+)-1,2-Dithiolane-3-valeric Acid///(3R)-1,2-Dithiolane-3-pentanoic Acid///R-(+)-1,2-Dithiolane-3-pentanoic acid///6,8-thioctate///62-46-4///Thioctidase///Thiogamma///Lipoec///Tiobec///Protogen A///Thiooctanoic acid///alpha-liponic acid///Byodinoral 300///liponate///thioctate///.alpha.-Lipoic acid///6-thioctate///6-thiotate///R-(+)-Thioctic acid///Pyruvate oxidation factor///6,8-thiotate///Thiooctanoate///Tioctidasi acetate replacing factor///alpha Lipoate///alpha-Liponate///DL-6,8-DITHIOOCTANOIC ACID///dl-Lipoate///Thioctanoic acid///Rac-lipoic acid///D-Thioctic acid///1,2-dithiolane-3-pentanoate///DL-alpha-Lipoate///DL-6-Thioctate///(RS)-Lipoate///(+)-alpha-Lipoate///6,8-Dithiooctanoate///(RS)-alpha-Lipoate///DL-6,8-Thioctate///5-(1,2-dithiolan-3-yl)pentanoate///Thioctic acid, d form///5-[3-(1,2-dithiolanyl)]pentanoate///acetate replacing factor///(R)-alpha-Lipoic acid///(y)-alpha-Lipoic Acid///(?)-alpha-Lipoic Acid///(RS)-alpha-Lipoic acid///AC1L1LTX///DL-6,8-Dithiooctanoate///R-LA///UNII-VLL71EBS9Z///VLL71EBS9Z///SCHEMBL7924///(R)-(+)--Lipoic acid///DL-Thioctic acid > 98%///Lopac0_001129///KSC489O5H///(r)-(+)-alpha-lipoic acid///1,2-Dithiolane-3R-pentanoate///579602_ALDRICH///GTPL4822///STOCK1N-43250///CTK3I9753///HMDB01451///AGBQKNBQESQNJD-SSDOTTSWSA-N///HMS3263B19///(R)-1,2-Dithiolane-3-pentanoate///ACT02368///ZINC1544807///Tox21_501129///ANW-43728///BDBM50106731///CL-007///DNC008121///LMFA01130001///MFCD01631142///(+-)-1,2-Dithiolane-3-pentanoate///(R)-6,8-DITHIOOCTANOIC ACID///AKOS015892879///AB09328///AN-8308///CCG-205204///CS-5076///CS-O-30809///EBD2198043///LP01129///MCULE-3939318333///(+-)-1,2-Dithiolane-3-valeric acid///5-[(3R)-3-dithiolanyl]pentanoic acid///NCGC00094396-01///NCGC00094396-02///NCGC00094396-03///NCGC00094396-04///NCGC00094396-05///NCGC00261814-01///1,2-Dithiolane-3-pentanoic acid, (R)-///AC-11124///AJ-26871///AK-68233///BR-68233///H452///HE044674///HE300921///HY-18733///KB-02702///AB0008544///AB1009443///TL8004155///TR-003330///EU-0101129///L0207///ST24026437///delta-[3-(1,2-dithiacyclopentyl)]pentanoate///C16241///M-2153///T 5625///delta-[3-(1,2-dithiacyclopentyl)]pentanoic acid///A804416///I04-0855///Q-201824///(R)-(+)-5-(1,2-DITHIOLAN-3-YL)PENTANOIC ACID///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-SSDOTTSWSA-N///1,2-Dithiolane-3-pentanoic acid; 5-(1,2-Dithiolan-3-yl)valeric acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KVROPEIAOPWQEV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.77323235423E-3,"KVROPEIAOPWQEV-UHFFFAOYSA-N",64814,{"$nulls":3},"C10H10N2OS","HMDB36187","http://www.hmdb.ca/metabolites/HMDB36187",null,"InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Methyl-6-(furfurylthio)pyrazine","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",0,1,0,101005,"http://pubchem.ncbi.nlm.nih.gov/compound/101005","hmdb","2-Methyl-6-(furfurylthio)pyrazine///FEMA No. 3189///59303-09-2///2-[(2-Furanylmethyl)thio]-6-methylpyrazine///Pyrazine, 2-[(2-furanylmethyl)thio]-6-methyl-///Pyrazine, 2-((2-furanylmethyl)thio)-6-methyl-///AC1L2PWL///AC1Q4XUW///UNII-9N5CX9A9WY///9N5CX9A9WY///Pyrazine,2- thio-6-methyl-///2-furfurylthio-6-methylpyrazine///ZINC6072072///AR-1E3774///2-(2-furanylmethylthio)-6-methylpyrazine///HE044616///HE357480///2-(furan-2-ylmethylthio)-6-methylpyrazine///KB-230730///2-(furan-2-ylmethylsulfanyl)-6-methylpyrazine///2-(furan-2-ylmethylsulfanyl)-6-methyl-pyrazine///2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine///A832976///UNII-7PO56F8CXR component KVROPEIAOPWQEV-UHFFFAOYSA-N",null,64814,{"$nulls":3},"C10H10N2OS","HMDB36187","http://www.hmdb.ca/metabolites/HMDB36187",null,"InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Methyl-6-(furfurylthio)pyrazine","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",0,1,0,101005,"http://pubchem.ncbi.nlm.nih.gov/compound/101005","hmdb","2-Methyl-6-(furfurylthio)pyrazine///FEMA No. 3189///59303-09-2///2-[(2-Furanylmethyl)thio]-6-methylpyrazine///Pyrazine, 2-[(2-furanylmethyl)thio]-6-methyl-///Pyrazine, 2-((2-furanylmethyl)thio)-6-methyl-///AC1L2PWL///AC1Q4XUW///UNII-9N5CX9A9WY///9N5CX9A9WY///Pyrazine,2- thio-6-methyl-///2-furfurylthio-6-methylpyrazine///ZINC6072072///AR-1E3774///2-(2-furanylmethylthio)-6-methylpyrazine///HE044616///HE357480///2-(furan-2-ylmethylthio)-6-methylpyrazine///KB-230730///2-(furan-2-ylmethylsulfanyl)-6-methylpyrazine///2-(furan-2-ylmethylsulfanyl)-6-methyl-pyrazine///2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine///A832976///UNII-7PO56F8CXR component KVROPEIAOPWQEV-UHFFFAOYSA-N",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(136.05209350585938, 35567.046875), (138.05496215820312, 11956.240234375), (141.05482482910156, 3161.23974609375), (143.99688720703125, 78704.9375), (146.03633117675781, 33788.234375), (146.11805725097656, 3492.2255859375), (147.04417419433594, 95668.5625), (147.11720275878906, 3472.616455078125), (148.048095703125, 10685.435546875), (148.0755615234375, 2768.509765625), (149.02349853515625, 88594.1015625), (149.05978393554688, 9912.08203125), (151.02691650390625, 27865.810546875), (151.07536315917969, 38441.7109375), (162.00729370117188, 10728.2109375), (163.03883361816406, 25304.048828125), (164.04685974121094, 86572.2890625), (165.05368041992188, 3571.667724609375), (166.04995727539062, 367472.09375), (167.05326843261719, 9990.2490234375), (174.03111267089844, 22889.22265625), (174.98532104492188, 8733.4306640625), (175.03880310058594, 12403.1435546875), (177.05378723144531, 3947.857177734375), (179.07029724121094, 61702.97265625), (184.96949768066406, 8627.0380859375), (189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFRSWMCUERVSAT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.7551459161E-3,"PFRSWMCUERVSAT-UHFFFAOYSA-N",93061,{"$nulls":3},"C10H10N2OS","HMDB32414","http://www.hmdb.ca/metabolites/HMDB32414",null,"InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Furfurylthio-3-methylpyrazine","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",0,1,0,101003,"http://pubchem.ncbi.nlm.nih.gov/compound/101003","hmdb","2-Furfurylthio-3-methylpyrazine///65530-53-2///59303-07-0///2-((Furan-2-ylmethyl)thio)-3-methylpyrazine///FEMA 3189///((2-Furanylmethyl)thio)methylpyrazine///2-Furfuryl thio-3(5/6)methyl pyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl-///(3,5 or 6)-Furfurylthio-2-methylpyrazine///2-Methyl-3(or 5 or 6)-(furfurylthio)pyrazine///2-methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)///Pyrazine, 2-((2-furanylmethyl)thio)-3-methyl-///Pyrazine, 2-[(2-furanylmethyl)thio]-3-methyl-///AC1L2PWF///ACMC-1B4GW///UNII-HNN0V366HI///HNN0V366HI///SCHEMBL891556///CTK3J5045///2-Methyl-3-(furfurylthio)pyrazine///ZINC2516012///EINECS 261-690-9///ANW-33219///ZINC02516012///AKOS015839459///LS-2925///VP40047///AC-16616///AJ-36942///AK-89667///AN-38659///HE002647///HE131163///HE290278///R575///2-(furan-2-ylmethylthio)-3-methylpyrazine///DB-021150///TR-020577///2-(2-furylmethylsulfanyl)-3-methyl-pyrazine///F0222///ST24039006///ST51053995///2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine///M-2155///2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl- (9CI)///I14-1012///Q-100688///PYRAZINE,[(3-FURANYLMETHYL)THIO]METHYL- (9CI)///UNII-7PO56F8CXR component PFRSWMCUERVSAT-UHFFFAOYSA-N",null,93061,{"$nulls":3},"C10H10N2OS","HMDB32414","http://www.hmdb.ca/metabolites/HMDB32414",null,"InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Furfurylthio-3-methylpyrazine","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",0,1,0,101003,"http://pubchem.ncbi.nlm.nih.gov/compound/101003","hmdb","2-Furfurylthio-3-methylpyrazine///65530-53-2///59303-07-0///2-((Furan-2-ylmethyl)thio)-3-methylpyrazine///FEMA 3189///((2-Furanylmethyl)thio)methylpyrazine///2-Furfuryl thio-3(5/6)methyl pyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl-///(3,5 or 6)-Furfurylthio-2-methylpyrazine///2-Methyl-3(or 5 or 6)-(furfurylthio)pyrazine///2-methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)///Pyrazine, 2-((2-furanylmethyl)thio)-3-methyl-///Pyrazine, 2-[(2-furanylmethyl)thio]-3-methyl-///AC1L2PWF///ACMC-1B4GW///UNII-HNN0V366HI///HNN0V366HI///SCHEMBL891556///CTK3J5045///2-Methyl-3-(furfurylthio)pyrazine///ZINC2516012///EINECS 261-690-9///ANW-33219///ZINC02516012///AKOS015839459///LS-2925///VP40047///AC-16616///AJ-36942///AK-89667///AN-38659///HE002647///HE131163///HE290278///R575///2-(furan-2-ylmethylthio)-3-methylpyrazine///DB-021150///TR-020577///2-(2-furylmethylsulfanyl)-3-methyl-pyrazine///F0222///ST24039006///ST51053995///2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine///M-2155///2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl- (9CI)///I14-1012///Q-100688///PYRAZINE,[(3-FURANYLMETHYL)THIO]METHYL- (9CI)///UNII-7PO56F8CXR component PFRSWMCUERVSAT-UHFFFAOYSA-N",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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acid///AKOS005068227///AKOS025311074///3-(4-acetoxyphenyl)-2-propenoic acid///AC-16258///AK308716///M794///OR004358///OR081363///(E)-3-(4-acetoxyphenyl)prop-2-enoic acid///TR-035800///FT-0614829///(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid///(2E)-3-(4-acetyloxyphenyl)prop-2-enoic acid///K-4891///AQ-917/42754023///(2E)-3-[4-(Acetyloxy)phenyl]-2-propenoic acid #///W-108027",null,13292,"CHEBI:86580","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86580","An acetate ester obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+","BYHBHNKBISXCEP-QPJJXVBHSA-N",{"$nulls":6},206.0579088,"4-Acetoxycinnamic 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(136.05209350585938, 35567.046875), (138.05496215820312, 11956.240234375), (141.05482482910156, 3161.23974609375), (143.99688720703125, 78704.9375), (146.03633117675781, 33788.234375), (146.11805725097656, 3492.2255859375), (147.04417419433594, 95668.5625), (147.11720275878906, 3472.616455078125), (148.048095703125, 10685.435546875), (148.0755615234375, 2768.509765625), (149.02349853515625, 88594.1015625), (149.05978393554688, 9912.08203125), (151.02691650390625, 27865.810546875), (151.07536315917969, 38441.7109375), (162.00729370117188, 10728.2109375), (163.03883361816406, 25304.048828125), (164.04685974121094, 86572.2890625), (165.05368041992188, 3571.667724609375), (166.04995727539062, 367472.09375), (167.05326843261719, 9990.2490234375), (174.03111267089844, 22889.22265625), (174.98532104492188, 8733.4306640625), (175.03880310058594, 12403.1435546875), (177.05378723144531, 3947.857177734375), (179.07029724121094, 61702.97265625), (184.96949768066406, 8627.0380859375), (189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DWONKORAGIKGGD-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0209969739337,"DWONKORAGIKGGD-AATRIKPKSA-N",25855,"CHEBI:19603","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19603","An 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+","DWONKORAGIKGGD-AATRIKPKSA-N",{"$nulls":6},206.0579088,"2-hydroxy-3-methyl benzalpyruvic acid","InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)","DWONKORAGIKGGD-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+","DWONKORAGIKGGD-AATRIKPKSA-N",0,1,0,9543158,"http://pubchem.ncbi.nlm.nih.gov/compound/9543158","chebi","2-hydroxy-3-methyl benzalpyruvic acid///(3E)-4-(2-hydroxy-3-methylphenyl)-2-oxobut-3-enoic acid///2-Hydroxy-3-methylbenzalpyruvate///C14086///SCHEMBL13177051///CHEBI:19603///2-hydroxy-3-methylbenzylidenepyruvic acid",null,25855,"CHEBI:19603","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19603","An 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+","DWONKORAGIKGGD-AATRIKPKSA-N",{"$nulls":6},206.0579088,"2-hydroxy-3-methyl benzalpyruvic acid","InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)","DWONKORAGIKGGD-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+","DWONKORAGIKGGD-AATRIKPKSA-N",0,1,0,9543158,"http://pubchem.ncbi.nlm.nih.gov/compound/9543158","chebi","2-hydroxy-3-methyl benzalpyruvic acid///(3E)-4-(2-hydroxy-3-methylphenyl)-2-oxobut-3-enoic acid///2-Hydroxy-3-methylbenzalpyruvate///C14086///SCHEMBL13177051///CHEBI:19603///2-hydroxy-3-methylbenzylidenepyruvic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SUTUBQHKZRNZRA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0270969372154,"SUTUBQHKZRNZRA-UHFFFAOYSA-N",116639,"CHEBI:67374","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67374","A member of the class of  chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata.","C11H10O4","HMDB36627","http://www.hmdb.ca/metabolites/HMDB36627",null,"InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",null,"C20210","http://www.genome.jp/dbget-bin/www_bget?C20210",{"$nulls":3},206.0579088,"Eugenin","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",0,1,0,10189,"http://pubchem.ncbi.nlm.nih.gov/compound/10189","chebi///wikidata///hmdb","Eugenin///480-34-2///5-HYDROXY-7-METHOXY-2-METHYLCHROMONE///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one///CHEMBL446974///CHEBI:67374///5-hydroxy-7-methoxy-2-methylchromen-4-one///5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-///AC1L1UOB///AC1Q6AGB///SCHEMBL1860860///CTK1D5928///SUTUBQHKZRNZRA-UHFFFAOYSA-N///ZINC336322///CS-D0395///5-Hydroxy-7-methoxy-2-methylchrone///AR-1G8518///BDBM50338662///ZINC00336322///2-Methyl-5-hydroxy-7-methoxychromone///AKOS022506034///TRA0024918///AK205088///CJ-02934///HE207859///Chromone, 5-hydroxy-7-methoxy-2-methyl-///KB-269938///5-hydroxy-7-methoxy-2-methyl-chromen-4-one///C20210///AN-970/40920732///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one #",null,116639,"CHEBI:67374","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67374","A member of the class of  chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata.","C11H10O4","HMDB36627","http://www.hmdb.ca/metabolites/HMDB36627",null,"InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",null,"C20210","http://www.genome.jp/dbget-bin/www_bget?C20210",{"$nulls":3},206.0579088,"Eugenin","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",0,1,0,10189,"http://pubchem.ncbi.nlm.nih.gov/compound/10189","chebi///wikidata///hmdb","Eugenin///480-34-2///5-HYDROXY-7-METHOXY-2-METHYLCHROMONE///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one///CHEMBL446974///CHEBI:67374///5-hydroxy-7-methoxy-2-methylchromen-4-one///5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-///AC1L1UOB///AC1Q6AGB///SCHEMBL1860860///CTK1D5928///SUTUBQHKZRNZRA-UHFFFAOYSA-N///ZINC336322///CS-D0395///5-Hydroxy-7-methoxy-2-methylchrone///AR-1G8518///BDBM50338662///ZINC00336322///2-Methyl-5-hydroxy-7-methoxychromone///AKOS022506034///TRA0024918///AK205088///CJ-02934///HE207859///Chromone, 5-hydroxy-7-methoxy-2-methyl-///KB-269938///5-hydroxy-7-methoxy-2-methyl-chromen-4-one///C20210///AN-970/40920732///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one #",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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It has been isolated from Pisonia aculeata.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"LEPTORUMOL","InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N",0,1,0,56683359,"http://pubchem.ncbi.nlm.nih.gov/compound/56683359","chebi","LEPTORUMOL///CHEBI:67370///5,7-Dihydroxy-6,8-dimethylchromone///21722-27-0///CHEMBL1802146///ZINC13484903///HE325608///SC-52868///5,7-Dihydroxy-6,8-dimethyl-4H-chromen-4-one",null,90770,"CHEBI:67370","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67370","A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"LEPTORUMOL","InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N",0,1,0,56683359,"http://pubchem.ncbi.nlm.nih.gov/compound/56683359","chebi","LEPTORUMOL///CHEBI:67370///5,7-Dihydroxy-6,8-dimethylchromone///21722-27-0///CHEMBL1802146///ZINC13484903///HE325608///SC-52868///5,7-Dihydroxy-6,8-dimethyl-4H-chromen-4-one",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZGAYLODOYXPJK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0263592250819,"QZGAYLODOYXPJK-UHFFFAOYSA-N",175667,null,null,"No description","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-6-7-3-2-4-8(13)10(7)11(14)15-9(6)5-12/h2-4,12-13H,5H2,1H3","QZGAYLODOYXPJK-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"Untitled","InChI=1S/C11H10O4/c1-6-7-3-2-4-8(13)10(7)11(14)15-9(6)5-12/h2-4,12-13H,5H2,1H3","QZGAYLODOYXPJK-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-6-7-3-2-4-8(13)10(7)11(14)15-9(6)5-12/h2-4,12-13H,5H2,1H3","QZGAYLODOYXPJK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},175667,null,null,"No description","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-6-7-3-2-4-8(13)10(7)11(14)15-9(6)5-12/h2-4,12-13H,5H2,1H3","QZGAYLODOYXPJK-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"Untitled","InChI=1S/C11H10O4/c1-6-7-3-2-4-8(13)10(7)11(14)15-9(6)5-12/h2-4,12-13H,5H2,1H3","QZGAYLODOYXPJK-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-6-7-3-2-4-8(13)10(7)11(14)15-9(6)5-12/h2-4,12-13H,5H2,1H3","QZGAYLODOYXPJK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(136.05209350585938, 35567.046875), (138.05496215820312, 11956.240234375), (141.05482482910156, 3161.23974609375), (143.99688720703125, 78704.9375), (146.03633117675781, 33788.234375), (146.11805725097656, 3492.2255859375), (147.04417419433594, 95668.5625), (147.11720275878906, 3472.616455078125), (148.048095703125, 10685.435546875), (148.0755615234375, 2768.509765625), (149.02349853515625, 88594.1015625), (149.05978393554688, 9912.08203125), (151.02691650390625, 27865.810546875), (151.07536315917969, 38441.7109375), (162.00729370117188, 10728.2109375), (163.03883361816406, 25304.048828125), (164.04685974121094, 86572.2890625), (165.05368041992188, 3571.667724609375), (166.04995727539062, 367472.09375), (167.05326843261719, 9990.2490234375), (174.03111267089844, 22889.22265625), (174.98532104492188, 8733.4306640625), (175.03880310058594, 12403.1435546875), (177.05378723144531, 3947.857177734375), (179.07029724121094, 61702.97265625), (184.96949768066406, 8627.0380859375), (189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CSDASISJGLAJGT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0210095802628,"CSDASISJGLAJGT-UHFFFAOYSA-N",184106,null,null,"No description","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-15-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,12-14H,1H3","CSDASISJGLAJGT-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"Untitled","InChI=1S/C11H10O4/c1-15-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,12-14H,1H3","CSDASISJGLAJGT-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-15-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,12-14H,1H3","CSDASISJGLAJGT-UHFFFAOYSA-N",0,0,0,{"$nulls":5},184106,null,null,"No 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01933320///SMR000767087///EU-0013286///ST45150946///3-fluoro-N-1H-1,2,4-triazol-3-ylbenzamide///MLS-0315821.0001///3-fluoro-N-(1H-1,2,4-triazol-3-yl)benzamide///AK-968/12342303///3-fluoranyl-N-(1H-1,2,4-triazol-5-yl)benzamide///3-Fluoro-N-(1H-[1,2,4]triazol-3-yl)-benzamide///N-(1H-1,2,4-triazol-3-yl)(3-fluorophenyl)carboxamide",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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A fungicide used for the control of rice blast, it is not approved for use within the European Union.","C9H7N3S","HMDB31809","http://www.hmdb.ca/metabolites/HMDB31809",null,"InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N",null,"C18492","http://www.genome.jp/dbget-bin/www_bget?C18492",{"$nulls":3},189.036068224,"TRICYCLAZOLE","InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N","InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N",0,1,0,39040,"http://pubchem.ncbi.nlm.nih.gov/compound/39040","chebi///wikidata///hmdb","TRICYCLAZOLE///41814-78-2///Tricyclazone///Blascide///Sivic///Pilarblas///Trizole///Tizole///Beam///Blas-T///Elanco 291///Tricyclazol///Caswell No. 884C///C9H7N3S///5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole///s-Triazolo(3,4-b)benzothiazole, 5-methyl-///Tricyclazole [ANSI:BSI:ISO]///CHEBI:81783///5-Methyl-1,2,4-triazole(3,4-b)benzothiazole///5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole///DQJCHOQLCLEDLL-UHFFFAOYSA-N///1,2,4-Triazolo[3,4-b]benzothiazole, 5-methyl-///EINECS 255-559-5///EL-291///8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole///EPA Pesticide Chemical Code 120201///BRN 0980261///1,2,4-Triazolo(3,4-b)benzothiazole, 5-methyl-///5-Methyl-1,2,4-triazolo(3,4-b)(1,3)benzothiazole///5-Methyl-1,2,4-triazolo(3,4-b)benzo-1,3-thiazole///5-Methyl-1,2,4-triazolo(3,4-b)benzothiazole///UNII-R7U3MEU7VR///2,7,8,9-Tricyclazole///R7U3MEU7VR///AC1L20XM///DSSTox_CID_17478///DSSTox_RID_79320///DSSTox_GSID_37478///SCHEMBL23082///KSC585E6F///45808_RIEDEL///CHEMBL357021///45808_FLUKA///CTK4I5262///DQJCHOQLCLEDLL-UHFFFAOYSA-///El 291///EBD48916///ZINC2006632///Tox21_302419///ZINC02006632///AKOS006227856///NCGC00163820-01///NCGC00255465-01///5-methyl-striazolo-[3,4-b]benzothiazole///AC-12491///AK403442///CJ-31028///DR000261///KB-62009///M985///CAS-41814-78-2///LS-156425///FT-0630622///ST51053509///C18492///Z-1968///A825664///W-106294///5-Methyl-1,2,4-triazolo(3,4-b)benzothiazole (9CI)///5-Methylbenzo[4,5]thiazolo[2,3-c][1,2,4]triazole///1,2,4-Triazolo(3,4-b)benzothiazole, 5-methyl- (9CI)///5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole #///12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0;{2,6}]dodeca-1(12),3,5,8,10-pentaene///InChI=1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3///5-Methyl-1,2,4-triazolo[3,4-b]benzo-1,3-thiazole; Methyl-1,2,4-triazolo(3,4-b)benzothiazole",null,24292,"CHEBI:81783","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81783","A triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union.","C9H7N3S","HMDB31809","http://www.hmdb.ca/metabolites/HMDB31809",null,"InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N",null,"C18492","http://www.genome.jp/dbget-bin/www_bget?C18492",{"$nulls":3},189.036068224,"TRICYCLAZOLE","InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N","InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N",0,1,0,39040,"http://pubchem.ncbi.nlm.nih.gov/compound/39040","chebi///wikidata///hmdb","TRICYCLAZOLE///41814-78-2///Tricyclazone///Blascide///Sivic///Pilarblas///Trizole///Tizole///Beam///Blas-T///Elanco 291///Tricyclazol///Caswell No. 884C///C9H7N3S///5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole///s-Triazolo(3,4-b)benzothiazole, 5-methyl-///Tricyclazole [ANSI:BSI:ISO]///CHEBI:81783///5-Methyl-1,2,4-triazole(3,4-b)benzothiazole///5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole///DQJCHOQLCLEDLL-UHFFFAOYSA-N///1,2,4-Triazolo[3,4-b]benzothiazole, 5-methyl-///EINECS 255-559-5///EL-291///8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole///EPA Pesticide Chemical Code 120201///BRN 0980261///1,2,4-Triazolo(3,4-b)benzothiazole, 5-methyl-///5-Methyl-1,2,4-triazolo(3,4-b)(1,3)benzothiazole///5-Methyl-1,2,4-triazolo(3,4-b)benzo-1,3-thiazole///5-Methyl-1,2,4-triazolo(3,4-b)benzothiazole///UNII-R7U3MEU7VR///2,7,8,9-Tricyclazole///R7U3MEU7VR///AC1L20XM///DSSTox_CID_17478///DSSTox_RID_79320///DSSTox_GSID_37478///SCHEMBL23082///KSC585E6F///45808_RIEDEL///CHEMBL357021///45808_FLUKA///CTK4I5262///DQJCHOQLCLEDLL-UHFFFAOYSA-///El 291///EBD48916///ZINC2006632///Tox21_302419///ZINC02006632///AKOS006227856///NCGC00163820-01///NCGC00255465-01///5-methyl-striazolo-[3,4-b]benzothiazole///AC-12491///AK403442///CJ-31028///DR000261///KB-62009///M985///CAS-41814-78-2///LS-156425///FT-0630622///ST51053509///C18492///Z-1968///A825664///W-106294///5-Methyl-1,2,4-triazolo(3,4-b)benzothiazole (9CI)///5-Methylbenzo[4,5]thiazolo[2,3-c][1,2,4]triazole///1,2,4-Triazolo(3,4-b)benzothiazole, 5-methyl- (9CI)///5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole #///12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0;{2,6}]dodeca-1(12),3,5,8,10-pentaene///InChI=1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3///5-Methyl-1,2,4-triazolo[3,4-b]benzo-1,3-thiazole; Methyl-1,2,4-triazolo(3,4-b)benzothiazole",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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A fungicide used as a seed treatment to control Fusarium spp. in cereals.","C11H8N2O",{"$nulls":3},"InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)","UYJUZNLFJAWNEZ-UHFFFAOYSA-N",null,"C18737","http://www.genome.jp/dbget-bin/www_bget?C18737",{"$nulls":3},184.063662876,"FUBERIDAZOLE","InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)","UYJUZNLFJAWNEZ-UHFFFAOYSA-N","InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)","UYJUZNLFJAWNEZ-UHFFFAOYSA-N",0,1,0,19756,"http://pubchem.ncbi.nlm.nih.gov/compound/19756","chebi///wikidata","FUBERIDAZOLE///Fuberidatol///Fuberidazol///Fubridazole///Furidazole///Furidazol///Fuberisazol///Voronite///Voronit///2-(2-Furyl)benzimidazole///3878-19-1///Bayer 33172///1H-Benzimidazole, 2-(2-furanyl)-///Benzimidazole, 2-(2-furyl)-///2-(2-Furanyl)-1H-benzimidazole///BAY 33172///2-(2-Furyl)-1H-benzimidazole///W VII/117///2-(furan-2-yl)-1H-benzo[d]imidazole///Fuberidazole [BSI:ISO]///NSC 72670///B-33172///UNII-RXD450F6C7///2-(2'-Furyl)-benzimidazole///CHEMBL201094///CHEBI:81926///2-Furan-2-yl-1H-benzoimidazole///UYJUZNLFJAWNEZ-UHFFFAOYSA-N///2-(furan-2-yl)-1H-benzimidazole///EINECS 223-404-0///2-(furan-2-yl)-1H-1,3-benzodiazole///2-benzimidazol-2-ylfuran///AC1L2ESK///PS2059_SUPELCO///DSSTox_CID_21995///DSSTox_RID_79898///DSSTox_GSID_41995///SCHEMBL23174///Bio-0446///2-(furan-2-yl)-benzimidazole///45515_RIEDEL///RXD450F6C7///45515_FLUKA///CTK3I9124///ZINC40234///2-(Fur-2-yl)-1H-benzimidazole///2-(2-Furyl)-1H-benzimidazole #///NSC72670///Tox21_301574///2279AE",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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[USP]///Phosphorofluoridic acid, bis(1-methylethyl) ester///O,O'-Diisopropyl phosphoryl fluoride///RCRA waste no. P043///Diisopropyl fluoridophosphate///Disiopropyl fluorophosphonate///CHEMBL1025///Floropryl (TN)///UNII-12UHW9R67N///TL 466///Fluophosphoric acid, diisopropyl ester///Di-isopropylphosphorofluoridate///Diisopropylfluorfosfat [Czech]///EA 1152///Isoflurophate (USP)///Phosphorofluoridic acid, diisopropyl ester///CHEBI:17941///bis(propan-2-yl) fluorophosphate",null,77289,"CHEBI:17941","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17941",null,"C6H14FO3P","HMDB14815","http://www.hmdb.ca/metabolites/HMDB14815",null,"InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N",null,"C00202","http://www.genome.jp/dbget-bin/www_bget?C00202",null,null,"DIISOPROPYL-FLUOROPHOSPHATE",184.066459158,"diisopropyl fluorophosphate","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N",0,1,0,5936,"http://pubchem.ncbi.nlm.nih.gov/compound/5936","chebi///wikidata///metacyc///hmdb","diisopropyl fluorophosphate///Isoflurophate///Diisopropylfluorophosphate///Fluostigmine///Isofluorphate///Diisopropyl phosphorofluoridate///Floropryl///Neoglaucit///Dyflos///Isoflurophosphate///Diflupyl///55-91-4///Fluorodiisopropyl phosphate///Isopropyl fluophosphate///Diflurophate///Isofluorophate///Diisopropyl fluorophosphonate///Diisopropyl phosphofluoridate///Isopropyl phosphorofluoridate///Diisopropoxyphosphoryl fluoride///Fluorostigmine///Diisopropylphosphorofluoridate///Diisopropylfluorfosfat///DFP///Fluoropryl///Fluropryl///Diisopropylfluorophosphoric acid ester///O,O-Diisopropyl fluorophosphate///PF-3///Rcra waste number P043///Diisopropylphosphofluoridate///DIFP///Isoflurophate [USP]///Phosphorofluoridic acid, bis(1-methylethyl) ester///O,O'-Diisopropyl phosphoryl fluoride///RCRA waste no. P043///Diisopropyl fluoridophosphate///Disiopropyl fluorophosphonate///CHEMBL1025///Floropryl (TN)///UNII-12UHW9R67N///TL 466///Fluophosphoric acid, diisopropyl ester///Di-isopropylphosphorofluoridate///Diisopropylfluorfosfat [Czech]///EA 1152///Isoflurophate (USP)///Phosphorofluoridic acid, diisopropyl ester///CHEBI:17941///bis(propan-2-yl) fluorophosphate",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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3///778649-18-6///CHEMBL3347571///CTK8E7544///AOB5007///ZINC14724235///AKOS006290263///BRD-K68584490-001-01-2///2beta-Propyl-4-methylene-5-oxotetrahydrofuran-3alpha-carboxylic acid",null,115765,"CHEBI:125615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125615",null,"C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7+/m0/s1","SRQUTZJZABSZRQ-NKWVEPMBSA-N",{"$nulls":6},184.073558864,"Butyrolactone 3","InChI=1S/C9H12O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h6-7H,2-4H2,1H3,(H,10,11)","SRQUTZJZABSZRQ-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7+/m0/s1","SRQUTZJZABSZRQ-NKWVEPMBSA-N",0,1,0,10081070,"http://pubchem.ncbi.nlm.nih.gov/compound/10081070","chebi","Butyrolactone 3///778649-18-6///CHEMBL3347571///CTK8E7544///AOB5007///ZINC14724235///AKOS006290263///BRD-K68584490-001-01-2///2beta-Propyl-4-methylene-5-oxotetrahydrofuran-3alpha-carboxylic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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ubiquinone-0.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3","DSBZYDDWLLIJJS-UHFFFAOYSA-N",{"$nulls":5},"CPD-15062",184.073558864,"2,3-dimethoxy-5-methylhydroquinone","InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3","DSBZYDDWLLIJJS-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3","DSBZYDDWLLIJJS-UHFFFAOYSA-N",0,1,0,11183027,"http://pubchem.ncbi.nlm.nih.gov/compound/11183027","chebi///metacyc","2,3-dimethoxy-5-methylhydroquinone///3066-90-8///ubiquinol-0///2,3-dimethoxy-5-methylbenzene-1,4-diol///coenzyme Q0 reduced form///2,3-dimethoxy-5-methyl-1,4-hydroquinone///Ubiquinol 0///2,3-dimethoxy-5-methyl-1,4-benzenediol///2,3-dimethoxy-5-methyl-1,4-dihydroxybenzene///2,3-dimethoxy-5-methyl-1,4-benzoquinol///2,3-dimethoxy-5-methyl-benzene-1,4-diol///dihydrocoenzyme Q0///Reduced Coenzyme Q0///2,3-DIMETHOXY-5-METHYL-BENZENE-1,4-DIOL (2,3-DIMETHOXY-5-METHYLHYDROQUINONE)///SCHEMBL1961832///CHEBI:60899///CTK4G5553///DSBZYDDWLLIJJS-UHFFFAOYSA-N///2 3-dimethoxy-5-methylhydroquinone///ZINC2566114///ZINC02566114///AKOS006344440///VZ22287///2,3-Dimethoxy-5-methylbenzohydroquinone///AJ-41235///AK-25744///OR003076///OR147878///OR147879///U759///1,4-Benzenediol,2,3-dimethoxy-5-methyl-///AB0019446///DB-047830///A5609///FT-0634635///ST51052104///2,3-Dimethoxy-5-methyl-1,4-benzohydroquinone///M-2535///I01-6605///3B1-004161",null,24615,"CHEBI:60899","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60899","The ubiquinol corresponding to ubiquinone-0.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3","DSBZYDDWLLIJJS-UHFFFAOYSA-N",{"$nulls":5},"CPD-15062",184.073558864,"2,3-dimethoxy-5-methylhydroquinone","InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3","DSBZYDDWLLIJJS-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3","DSBZYDDWLLIJJS-UHFFFAOYSA-N",0,1,0,11183027,"http://pubchem.ncbi.nlm.nih.gov/compound/11183027","chebi///metacyc","2,3-dimethoxy-5-methylhydroquinone///3066-90-8///ubiquinol-0///2,3-dimethoxy-5-methylbenzene-1,4-diol///coenzyme Q0 reduced form///2,3-dimethoxy-5-methyl-1,4-hydroquinone///Ubiquinol 0///2,3-dimethoxy-5-methyl-1,4-benzenediol///2,3-dimethoxy-5-methyl-1,4-dihydroxybenzene///2,3-dimethoxy-5-methyl-1,4-benzoquinol///2,3-dimethoxy-5-methyl-benzene-1,4-diol///dihydrocoenzyme Q0///Reduced Coenzyme Q0///2,3-DIMETHOXY-5-METHYL-BENZENE-1,4-DIOL (2,3-DIMETHOXY-5-METHYLHYDROQUINONE)///SCHEMBL1961832///CHEBI:60899///CTK4G5553///DSBZYDDWLLIJJS-UHFFFAOYSA-N///2 3-dimethoxy-5-methylhydroquinone///ZINC2566114///ZINC02566114///AKOS006344440///VZ22287///2,3-Dimethoxy-5-methylbenzohydroquinone///AJ-41235///AK-25744///OR003076///OR147878///OR147879///U759///1,4-Benzenediol,2,3-dimethoxy-5-methyl-///AB0019446///DB-047830///A5609///FT-0634635///ST51052104///2,3-Dimethoxy-5-methyl-1,4-benzohydroquinone///M-2535///I01-6605///3B1-004161",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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group","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N",{"$nulls":6},184.073558864,"4,7,8,9-tetrahydro-4-hydroxyphenylpyruvic acid","InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N",0,1,0,57339230,"http://pubchem.ncbi.nlm.nih.gov/compound/57339230","chebi","4,7,8,9-tetrahydro-4-hydroxyphenylpyruvic acid///3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoic acid///CHEBI:64808///tetrahydro-4-hydroxyphenylpyruvic acid",null,940,"CHEBI:64790///CHEBI:64808","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64790///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64808","A 2-oxo monocarboxylic acid anion that is the conjugate base of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.///A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N",{"$nulls":6},184.073558864,"4,7,8,9-tetrahydro-4-hydroxyphenylpyruvic acid","InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N",0,1,0,57339230,"http://pubchem.ncbi.nlm.nih.gov/compound/57339230","chebi","4,7,8,9-tetrahydro-4-hydroxyphenylpyruvic acid///3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoic acid///CHEBI:64808///tetrahydro-4-hydroxyphenylpyruvic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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glycol///1-(4-Hydroxy-3-methoxyphenyl)-1,2-ethanediol///534-82-7///CHEBI:1576///3-Methoxy-4-hydroxyphenylglycol///3-Methoxy-4-hydroxyphenyl glycol///4-Hydroxy-3-methoxy-b-phenylglycol///3-Methoxy-4-hydroxyphenethylene glycol///4-Hydroxy-3-methoxy-beta-phenylglycol///3-Methoxy-4-hydroxyphenylethyleneglycol///(3-Methoxy-4-hydroxyphenyl)ethylene glycol///(4-Hydroxy-3-methoxyphenyl)ethylene glycol///rac 4-Hydroxy-3-methoxyphenylethylene Glycol///4-Hydroxy-3-methoxyphenylglycol///Vanilethanediol///AC1L1VZE///SCHEMBL43536///1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-///CHEMBL1322392///HMDB01490///FBWPWWWZWKPJFL-UHFFFAOYSA-N///EINECS 266-689-7///AKOS022641541///4-Hydroxy-3-methoxyphenethylene glycol///NCGC00015498-02///NCGC00015498-03///NCGC00162188-01///OR046389///OR280118///OR336245///FT-0641125///FT-0669754///C05594///1-(4-Hydroxy-3-methoxyphenyl)-1,2-ethanediol #///3B1-007810///DL-4-Hydroxy-3-methoxyphenylethyleneglycol - piperazine (2:1)",null,27208,"CHEBI:1576","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1576",null,"C9H12O4","HMDB01490","http://www.hmdb.ca/metabolites/HMDB01490",null,"InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3","FBWPWWWZWKPJFL-UHFFFAOYSA-N",null,"C05594","http://www.genome.jp/dbget-bin/www_bget?C05594",{"$nulls":3},184.073558864,"Vanylglycol","InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3","FBWPWWWZWKPJFL-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3","FBWPWWWZWKPJFL-UHFFFAOYSA-N",0,1,0,10805,"http://pubchem.ncbi.nlm.nih.gov/compound/10805","chebi///msmls///wikidata///hmdb","Vanylglycol///MHPG///Hydroxymethoxyphenylglycol///METHOXYHYDROXYPHENYLGLYCOL///HMPG///MOPEG///1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol///4-Hydroxy-3-methoxyphenyl glycol///1-(4-Hydroxy-3-methoxyphenyl)-1,2-ethanediol///534-82-7///CHEBI:1576///3-Methoxy-4-hydroxyphenylglycol///3-Methoxy-4-hydroxyphenyl glycol///4-Hydroxy-3-methoxy-b-phenylglycol///3-Methoxy-4-hydroxyphenethylene glycol///4-Hydroxy-3-methoxy-beta-phenylglycol///3-Methoxy-4-hydroxyphenylethyleneglycol///(3-Methoxy-4-hydroxyphenyl)ethylene glycol///(4-Hydroxy-3-methoxyphenyl)ethylene glycol///rac 4-Hydroxy-3-methoxyphenylethylene Glycol///4-Hydroxy-3-methoxyphenylglycol///Vanilethanediol///AC1L1VZE///SCHEMBL43536///1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-///CHEMBL1322392///HMDB01490///FBWPWWWZWKPJFL-UHFFFAOYSA-N///EINECS 266-689-7///AKOS022641541///4-Hydroxy-3-methoxyphenethylene glycol///NCGC00015498-02///NCGC00015498-03///NCGC00162188-01///OR046389///OR280118///OR336245///FT-0641125///FT-0669754///C05594///1-(4-Hydroxy-3-methoxyphenyl)-1,2-ethanediol #///3B1-007810///DL-4-Hydroxy-3-methoxyphenylethyleneglycol - piperazine (2:1)",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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description","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3","DEBQSJUOQKVEJG-UHFFFAOYSA-N",{"$nulls":6},184.073558864,"Untitled","InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3","DEBQSJUOQKVEJG-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3","DEBQSJUOQKVEJG-UHFFFAOYSA-N",0,0,0,{"$nulls":5},370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RKDFGWAXBBGKMR-IONNQARKSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0045892777005,"RKDFGWAXBBGKMR-IONNQARKSA-N",107393,"CHEBI:10472///CHEBI:60089","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10472///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60089","The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",null,"C11588","http://www.genome.jp/dbget-bin/www_bget?C11588",{"$nulls":3},184.073558864,"cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)","RKDFGWAXBBGKMR-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",0,1,0,443290,"http://pubchem.ncbi.nlm.nih.gov/compound/443290","chebi","cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol///AC1L9EDK///C11588///CHEBI:10472///3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate///1alpha,2alpha-Dihydroxy-3,5-cyclohexadiene-3-propanoic acid///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid",null,107393,"CHEBI:10472///CHEBI:60089","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10472///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60089","The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",null,"C11588","http://www.genome.jp/dbget-bin/www_bget?C11588",{"$nulls":3},184.073558864,"cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)","RKDFGWAXBBGKMR-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",0,1,0,443290,"http://pubchem.ncbi.nlm.nih.gov/compound/443290","chebi","cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol///AC1L9EDK///C11588///CHEBI:10472///3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate///1alpha,2alpha-Dihydroxy-3,5-cyclohexadiene-3-propanoic acid///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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0.00054857990946]",0.00456224917725,"VVVNXNZZTJUXDV-AKHXFSBVSA-N",131122,"CHEBI:10471","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10471",null,"C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/t5?,7-,8+/m0/s1","VVVNXNZZTJUXDV-AKHXFSBVSA-N",null,"C11456","http://www.genome.jp/dbget-bin/www_bget?C11456",{"$nulls":3},184.073558864,"AC1L9E8T","InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)","VVVNXNZZTJUXDV-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/t5?,7-,8+/m0/s1","VVVNXNZZTJUXDV-AKHXFSBVSA-N",0,1,0,443213,"http://pubchem.ncbi.nlm.nih.gov/compound/443213","chebi","AC1L9E8T///cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///C11456///2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///CHEBI:10471",null,131122,"CHEBI:10471","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10471",null,"C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/t5?,7-,8+/m0/s1","VVVNXNZZTJUXDV-AKHXFSBVSA-N",null,"C11456","http://www.genome.jp/dbget-bin/www_bget?C11456",{"$nulls":3},184.073558864,"AC1L9E8T","InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)","VVVNXNZZTJUXDV-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/t5?,7-,8+/m0/s1","VVVNXNZZTJUXDV-AKHXFSBVSA-N",0,1,0,443213,"http://pubchem.ncbi.nlm.nih.gov/compound/443213","chebi","AC1L9E8T///cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///C11456///2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///CHEBI:10471",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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5.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3","VTCDZPUMZAZMSB-UHFFFAOYSA-N",null,"C10765","http://www.genome.jp/dbget-bin/www_bget?C10765",{"$nulls":3},184.073558864,"3,4,5-Trimethoxyphenol","InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3","VTCDZPUMZAZMSB-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3","VTCDZPUMZAZMSB-UHFFFAOYSA-N",0,1,0,69505,"http://pubchem.ncbi.nlm.nih.gov/compound/69505","chebi","3,4,5-Trimethoxyphenol///642-71-7///Antiarol///Anitarol///Phenol, 3,4,5-trimethoxy-///CHEBI:2760///C9H12O4///3,4,5-TRIMETHOXY PHENOL///VTCDZPUMZAZMSB-UHFFFAOYSA-N///ST092709///Spectrum_000525///SpecPlus_000623///Spectrum3_001208///Spectrum4_001487///Spectrum5_000193///3,4,5-trirnethoxyphenol///3,4,5-trimethoxy-phenol///C10765///AC1L2C0Z///BSPBio_002596///KBioGR_002093///KBioSS_001005///SPECTRUM200110///DivK1c_006719///SCHEMBL210578///AC1Q56J6///ACMC-1B666///CHEMBL1319047///CTK3J5040///KBio1_001663///KBio2_001005///KBio2_003573///KBio2_006141///KBio3_002096///ZINC405113///EINECS 211-387-2///ANW-46736///AR-1E8946///CT-422///ZINC00405113///AKOS005258271///AC-5984///CCG-214337///GF-0143///MCULE-1478686730///TRA-0184202///NCGC00095916-01///NCGC00095916-02///4CN-0953///AJ-22434",null,130569,"CHEBI:2760","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2760","A member of the class of  phenols that is phenol substituted by methoxy groups at positions 3, 4 and 5.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3","VTCDZPUMZAZMSB-UHFFFAOYSA-N",null,"C10765","http://www.genome.jp/dbget-bin/www_bget?C10765",{"$nulls":3},184.073558864,"3,4,5-Trimethoxyphenol","InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3","VTCDZPUMZAZMSB-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3","VTCDZPUMZAZMSB-UHFFFAOYSA-N",0,1,0,69505,"http://pubchem.ncbi.nlm.nih.gov/compound/69505","chebi","3,4,5-Trimethoxyphenol///642-71-7///Antiarol///Anitarol///Phenol, 3,4,5-trimethoxy-///CHEBI:2760///C9H12O4///3,4,5-TRIMETHOXY PHENOL///VTCDZPUMZAZMSB-UHFFFAOYSA-N///ST092709///Spectrum_000525///SpecPlus_000623///Spectrum3_001208///Spectrum4_001487///Spectrum5_000193///3,4,5-trirnethoxyphenol///3,4,5-trimethoxy-phenol///C10765///AC1L2C0Z///BSPBio_002596///KBioGR_002093///KBioSS_001005///SPECTRUM200110///DivK1c_006719///SCHEMBL210578///AC1Q56J6///ACMC-1B666///CHEMBL1319047///CTK3J5040///KBio1_001663///KBio2_001005///KBio2_003573///KBio2_006141///KBio3_002096///ZINC405113///EINECS 211-387-2///ANW-46736///AR-1E8946///CT-422///ZINC00405113///AKOS005258271///AC-5984///CCG-214337///GF-0143///MCULE-1478686730///TRA-0184202///NCGC00095916-01///NCGC00095916-02///4CN-0953///AJ-22434",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(71.952781677246094, 15456.873046875), (72.045150756835938, 2039.34033203125), (78.047111511230469, 5081.01171875), (79.054908752441406, 13422.4794921875), (80.062637329101562, 2000.51953125), (81.034103393554688, 3137.312744140625), (81.07049560546875, 4044.156982421875), (84.960350036621094, 443742.09375), (85.411178588867188, 1929.6595458984375), (88.022178649902344, 11452.546875), (91.054855346679688, 110104.9921875), (92.058143615722656, 3588.60107421875), (93.033943176269531, 8491.3125), (93.070579528808594, 17229.390625), (94.041847229003906, 4473.38671875), (95.037086486816406, 4691.373046875), (95.0496826171875, 65352.734375), (95.0860595703125, 2351.400634765625), (96.3839111328125, 1854.1387939453125), (99.05548095703125, 2216.9287109375), (100.07611083984375, 11052.0849609375), (102.09169006347656, 5007.517578125), (102.970703125, 83336.984375), (103.05460357666016, 15678.3076171875), (105.03391265869141, 3397.04296875), (105.07035827636719, 8075.6328125), (106.04175567626953, 9232.3125), (107.03677368164062, 9501.4951171875), (107.04937744140625, 11595.2158203125), (108.05731201171875, 10905.1123046875), (109.06510925292969, 3010.2392578125), (110.06045532226562, 47691.75), (111.04462432861328, 2849.77783203125), (115.96443176269531, 18721.8359375), (116.05329895019531, 15398.3896484375), (116.97203063964844, 4093.7763671875), (118.04134368896484, 15097.4248046875), (118.08561706542969, 2379.12744140625), (119.04944610595703, 102675.9375), (120.08129119873047, 18204.009765625), (120.98100280761719, 19441.328125), (121.02886962890625, 20251.34375), (121.06482696533203, 13237.451171875), (122.06050109863281, 16596.0546875), (123.04448699951172, 27706.51171875), (125.98645782470703, 30347.29296875), (130.06550598144531, 4134.486328125), (133.02859497070312, 3652.125732421875), (133.0654296875, 7653.630859375), (133.9747314453125, 2325.65478515625), (134.03573608398438, 3087.1962890625), (135.04400634765625, 8081.4775390625), (136.05209350585938, 35567.046875), (138.05496215820312, 11956.240234375), (141.05482482910156, 3161.23974609375), (143.99688720703125, 78704.9375), (146.03633117675781, 33788.234375), (146.11805725097656, 3492.2255859375), (147.04417419433594, 95668.5625), (147.11720275878906, 3472.616455078125), (148.048095703125, 10685.435546875), (148.0755615234375, 2768.509765625), (149.02349853515625, 88594.1015625), (149.05978393554688, 9912.08203125), (151.02691650390625, 27865.810546875), (151.07536315917969, 38441.7109375), (162.00729370117188, 10728.2109375), (163.03883361816406, 25304.048828125), (164.04685974121094, 86572.2890625), (165.05368041992188, 3571.667724609375), (166.04995727539062, 367472.09375), (167.05326843261719, 9990.2490234375), (174.03111267089844, 22889.22265625), (174.98532104492188, 8733.4306640625), (175.03880310058594, 12403.1435546875), (177.05378723144531, 3947.857177734375), (179.07029724121094, 61702.97265625), (184.96949768066406, 8627.0380859375), (189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RKDFGWAXBBGKMR-APPZFPTMSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0045892777005,"RKDFGWAXBBGKMR-APPZFPTMSA-N",107377,"CHEBI:60087///CHEBI:48690///CHEBI:60088","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60087///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48690///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60088","The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.///The anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1","RKDFGWAXBBGKMR-APPZFPTMSA-N",null,"C11588","http://www.genome.jp/dbget-bin/www_bget?C11588",null,null,"CARBOXYETHYL-3-5-CYCLOHEXADIENE-1-2-DIOL",184.073558864,"3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)","RKDFGWAXBBGKMR-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1","RKDFGWAXBBGKMR-APPZFPTMSA-N",0,1,0,9543128,"http://pubchem.ncbi.nlm.nih.gov/compound/9543128","chebi///metacyc","3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///SCHEMBL14993757///CHEBI:48690///1beta,2beta-Dihydroxy-3,5-cyclohexadiene-3-propanoic acid///3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid",null,107377,"CHEBI:60087///CHEBI:48690///CHEBI:60088","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60087///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48690///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60088","The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.///The anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1","RKDFGWAXBBGKMR-APPZFPTMSA-N",null,"C11588","http://www.genome.jp/dbget-bin/www_bget?C11588",null,null,"CARBOXYETHYL-3-5-CYCLOHEXADIENE-1-2-DIOL",184.073558864,"3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)","RKDFGWAXBBGKMR-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1","RKDFGWAXBBGKMR-APPZFPTMSA-N",0,1,0,9543128,"http://pubchem.ncbi.nlm.nih.gov/compound/9543128","chebi///metacyc","3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///SCHEMBL14993757///CHEBI:48690///1beta,2beta-Dihydroxy-3,5-cyclohexadiene-3-propanoic acid///3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(71.952781677246094, 15456.873046875), (72.045150756835938, 2039.34033203125), (78.047111511230469, 5081.01171875), (79.054908752441406, 13422.4794921875), (80.062637329101562, 2000.51953125), (81.034103393554688, 3137.312744140625), (81.07049560546875, 4044.156982421875), (84.960350036621094, 443742.09375), (85.411178588867188, 1929.6595458984375), (88.022178649902344, 11452.546875), (91.054855346679688, 110104.9921875), (92.058143615722656, 3588.60107421875), (93.033943176269531, 8491.3125), (93.070579528808594, 17229.390625), (94.041847229003906, 4473.38671875), (95.037086486816406, 4691.373046875), (95.0496826171875, 65352.734375), (95.0860595703125, 2351.400634765625), (96.3839111328125, 1854.1387939453125), (99.05548095703125, 2216.9287109375), (100.07611083984375, 11052.0849609375), (102.09169006347656, 5007.517578125), (102.970703125, 83336.984375), (103.05460357666016, 15678.3076171875), (105.03391265869141, 3397.04296875), (105.07035827636719, 8075.6328125), (106.04175567626953, 9232.3125), (107.03677368164062, 9501.4951171875), (107.04937744140625, 11595.2158203125), (108.05731201171875, 10905.1123046875), (109.06510925292969, 3010.2392578125), (110.06045532226562, 47691.75), (111.04462432861328, 2849.77783203125), (115.96443176269531, 18721.8359375), (116.05329895019531, 15398.3896484375), (116.97203063964844, 4093.7763671875), (118.04134368896484, 15097.4248046875), (118.08561706542969, 2379.12744140625), (119.04944610595703, 102675.9375), (120.08129119873047, 18204.009765625), (120.98100280761719, 19441.328125), (121.02886962890625, 20251.34375), (121.06482696533203, 13237.451171875), (122.06050109863281, 16596.0546875), (123.04448699951172, 27706.51171875), (125.98645782470703, 30347.29296875), (130.06550598144531, 4134.486328125), (133.02859497070312, 3652.125732421875), (133.0654296875, 7653.630859375), (133.9747314453125, 2325.65478515625), (134.03573608398438, 3087.1962890625), (135.04400634765625, 8081.4775390625), (136.05209350585938, 35567.046875), (138.05496215820312, 11956.240234375), (141.05482482910156, 3161.23974609375), (143.99688720703125, 78704.9375), (146.03633117675781, 33788.234375), (146.11805725097656, 3492.2255859375), (147.04417419433594, 95668.5625), (147.11720275878906, 3472.616455078125), (148.048095703125, 10685.435546875), (148.0755615234375, 2768.509765625), (149.02349853515625, 88594.1015625), (149.05978393554688, 9912.08203125), (151.02691650390625, 27865.810546875), (151.07536315917969, 38441.7109375), (162.00729370117188, 10728.2109375), (163.03883361816406, 25304.048828125), (164.04685974121094, 86572.2890625), (165.05368041992188, 3571.667724609375), (166.04995727539062, 367472.09375), (167.05326843261719, 9990.2490234375), (174.03111267089844, 22889.22265625), (174.98532104492188, 8733.4306640625), (175.03880310058594, 12403.1435546875), (177.05378723144531, 3947.857177734375), (179.07029724121094, 61702.97265625), (184.96949768066406, 8627.0380859375), (189.05392456054688, 2541.567138671875), (190.02604675292969, 2754.114501953125), (191.03413391113281, 3782.786376953125), (192.04168701171875, 32085.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YHHSONZFOIEMCP-UHFFFAOYSA-O.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000662402463922,"YHHSONZFOIEMCP-UHFFFAOYSA-O",147317,"CHEBI:295975///CHEBI:61040///CHEBI:18132","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:295975///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61040///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18132","The phosphate of choline; and the parent compound of the phosphocholine family.///The organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3.///An organic chloride salt comprising a choline phosphate cation and chloride anion.","C5H15NO4P+","HMDB01565","http://www.hmdb.ca/metabolites/HMDB01565",null,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",null,"C00588","http://www.genome.jp/dbget-bin/www_bget?C00588",null,null,"PHOSPHORYL-CHOLINE",184.07332101,"phosphocholine","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",0,1,1,1014,"http://pubchem.ncbi.nlm.nih.gov/compound/1014","chebi///msmls///wikidata///metacyc///hmdb","phosphocholine///choline phosphate///PHOSPHORYLCHOLINE///O-Phosphocholine///phosphoryl-choline///CHOP///CHEBI:18132///N-Trimethyl-2-aminoethylphosphonate///Trimethyl(2-(phosphonooxy)ethyl)ammonium///N,N,N-trimethyl-2-(phosphonooxy)ethanaminium///107-73-3///n,n,n-trim |thyl-2-(phosphonooxy) |thanaminium///AC1L1AJH///Epitope ID:115009///SCHEMBL8012///AC1Q29R5///CHEMBL1235161///CTK1B6465///HMDB01565///YHHSONZFOIEMCP-UHFFFAOYSA-O///ZINC1532692///AR-1K0875///trimethyl(2-phosphonooxyethyl)azanium///DB03945///OR046359///[2-(trimethylazaniumyl)ethoxy]phosphonic acid///1661-EP2270113A1///1661-EP2272935A1///1661-EP2277565A2///1661-EP2277566A2///1661-EP2277567A1///1661-EP2277568A2///1661-EP2277569A2///1661-EP2277570A2///1661-EP2280006A1///1661-EP2280008A2///1661-EP2281813A1///1661-EP2284148A1///1661-EP2284157A1///1661-EP2292280A1///1661-EP2295399A2///1661-EP2302015A1///1661-EP2305627A1///1661-EP2305672A1///1661-EP2371813A1///C00588///140506-EP2277565A2///140506-EP2277566A2///140506-EP2277567A1///140506-EP2277568A2",null,147317,"CHEBI:295975///CHEBI:61040///CHEBI:18132","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:295975///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61040///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18132","The phosphate of choline; and the parent compound of the phosphocholine family.///The organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3.///An organic chloride salt comprising a choline phosphate cation and chloride anion.","C5H15NO4P+","HMDB01565","http://www.hmdb.ca/metabolites/HMDB01565",null,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",null,"C00588","http://www.genome.jp/dbget-bin/www_bget?C00588",null,null,"PHOSPHORYL-CHOLINE",184.07332101,"phosphocholine","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",0,1,1,1014,"http://pubchem.ncbi.nlm.nih.gov/compound/1014","chebi///msmls///wikidata///metacyc///hmdb","phosphocholine///choline phosphate///PHOSPHORYLCHOLINE///O-Phosphocholine///phosphoryl-choline///CHOP///CHEBI:18132///N-Trimethyl-2-aminoethylphosphonate///Trimethyl(2-(phosphonooxy)ethyl)ammonium///N,N,N-trimethyl-2-(phosphonooxy)ethanaminium///107-73-3///n,n,n-trim |thyl-2-(phosphonooxy) |thanaminium///AC1L1AJH///Epitope ID:115009///SCHEMBL8012///AC1Q29R5///CHEMBL1235161///CTK1B6465///HMDB01565///YHHSONZFOIEMCP-UHFFFAOYSA-O///ZINC1532692///AR-1K0875///trimethyl(2-phosphonooxyethyl)azanium///DB03945///OR046359///[2-(trimethylazaniumyl)ethoxy]phosphonic acid///1661-EP2270113A1///1661-EP2272935A1///1661-EP2277565A2///1661-EP2277566A2///1661-EP2277567A1///1661-EP2277568A2///1661-EP2277569A2///1661-EP2277570A2///1661-EP2280006A1///1661-EP2280008A2///1661-EP2281813A1///1661-EP2284148A1///1661-EP2284157A1///1661-EP2292280A1///1661-EP2295399A2///1661-EP2302015A1///1661-EP2305627A1///1661-EP2305672A1///1661-EP2371813A1///C00588///140506-EP2277565A2///140506-EP2277566A2///140506-EP2277567A1///140506-EP2277568A2",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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3-position.","C10H8N4",{"$nulls":3},"InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N",{"$nulls":6},184.074896256,"3-Methyltriazolophthalazine","InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N","InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N",0,1,0,97339,"http://pubchem.ncbi.nlm.nih.gov/compound/97339","chebi","3-Methyltriazolophthalazine///3-methyl-s-triazolo[3,4-a]phthalazine///3-METHYL-1,2,4-TRIAZOLO[3,4-A]PHTHALAZINE///3-methyl[1,2,4]triazolo[3,4-a]phthalazine///UNII-03760VRH6P///20062-41-3///CHEBI:60480///NSC 116346///3-methyl-[1,2,4]triazolo[3,4-a]phthalazine///3-Methyl-s-triazolo(3,4-a)phthalazine///AC1Q4YDE///Epitope ID:137350///AC1L3YB3///S-Triazolo[3, 3-methyl-///CTK4E3181///03760VRH6P///ZINC1705680///3-Methyltriazolo[3,4-a]phthalazine///AR-1F4076///NSC116346///ZINC01705680///AKOS006271459///NSC-116346///PL023087///S-Triazolo(3,4-a)phthalazine, 3-methyl-///FT-0672245///1,4-Triazolo[3,4-a]phthalazine, 3-methyl-///1,2,4-Triazolo(3,4-a)phthalazine, 3-methyl- (9CI)",null,39488,"CHEBI:60480","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60480","A 1,2,4-triazolo[3,4-a]phthalazine having a methyl substituent at the 3-position.","C10H8N4",{"$nulls":3},"InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N",{"$nulls":6},184.074896256,"3-Methyltriazolophthalazine","InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N","InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N",0,1,0,97339,"http://pubchem.ncbi.nlm.nih.gov/compound/97339","chebi","3-Methyltriazolophthalazine///3-methyl-s-triazolo[3,4-a]phthalazine///3-METHYL-1,2,4-TRIAZOLO[3,4-A]PHTHALAZINE///3-methyl[1,2,4]triazolo[3,4-a]phthalazine///UNII-03760VRH6P///20062-41-3///CHEBI:60480///NSC 116346///3-methyl-[1,2,4]triazolo[3,4-a]phthalazine///3-Methyl-s-triazolo(3,4-a)phthalazine///AC1Q4YDE///Epitope ID:137350///AC1L3YB3///S-Triazolo[3, 3-methyl-///CTK4E3181///03760VRH6P///ZINC1705680///3-Methyltriazolo[3,4-a]phthalazine///AR-1F4076///NSC116346///ZINC01705680///AKOS006271459///NSC-116346///PL023087///S-Triazolo(3,4-a)phthalazine, 3-methyl-///FT-0672245///1,4-Triazolo[3,4-a]phthalazine, 3-methyl-///1,2,4-Triazolo(3,4-a)phthalazine, 3-methyl- (9CI)",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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0.00054857990946]",0.000313802491052,"BUXVIXBGMQXWGT-UHFFFAOYSA-N",12493,"CHEBI:82331","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82331",null,"C10H8N4","HMDB29748","http://www.hmdb.ca/metabolites/HMDB29748",null,"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N",null,"C19245","http://www.genome.jp/dbget-bin/www_bget?C19245",{"$nulls":3},184.074896256,"Glu-P-2","InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N","InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N",0,1,0,49970,"http://pubchem.ncbi.nlm.nih.gov/compound/49970","chebi///hmdb","Glu-P-2///2-Aminodipyrido[1,2-a:3',2'-d]imidazole///CCRIS 28///67730-10-3///imidazo[1,2-a:5,4-b']dipyridin-2-amine///BRN 0644912///2-Aminodipyridol(1,2-a:3',2'-d)imidazole///Dipyrido(1,2-a:3',2'-d)imidazol-2-amine///Dipyrido[1,2-a:3',2'-d]imidazol-2-amine///2-Amino-dipyrido(1,2-a:3',2'-d)-imidazole///Dipyrido(1,2-a:3',2'-d)imidazole, 2-amino-///2-AMINODIPYRIDO(1,2-A:3',2'-D)IMIDAZOLE///pyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine///1,3,8-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-2(7),3,5,8,10,12-HEXAEN-4-AMINE///AC1L2MPR///UNII-N79505HO3L///SCHEMBL3341910///CHEBI:82331///CTK2F3728///N79505HO3L///ZINC19850177///AKOS006227666///LS-7415///HE001953///PL066615///FT-0661778///C19245///1,3,8-triazatricyclo[7.4.0.0;{2,7}]trideca-2,4,6,8,10,12-hexaen-4-amine",null,12493,"CHEBI:82331","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82331",null,"C10H8N4","HMDB29748","http://www.hmdb.ca/metabolites/HMDB29748",null,"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N",null,"C19245","http://www.genome.jp/dbget-bin/www_bget?C19245",{"$nulls":3},184.074896256,"Glu-P-2","InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N","InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N",0,1,0,49970,"http://pubchem.ncbi.nlm.nih.gov/compound/49970","chebi///hmdb","Glu-P-2///2-Aminodipyrido[1,2-a:3',2'-d]imidazole///CCRIS 28///67730-10-3///imidazo[1,2-a:5,4-b']dipyridin-2-amine///BRN 0644912///2-Aminodipyridol(1,2-a:3',2'-d)imidazole///Dipyrido(1,2-a:3',2'-d)imidazol-2-amine///Dipyrido[1,2-a:3',2'-d]imidazol-2-amine///2-Amino-dipyrido(1,2-a:3',2'-d)-imidazole///Dipyrido(1,2-a:3',2'-d)imidazole, 2-amino-///2-AMINODIPYRIDO(1,2-A:3',2'-D)IMIDAZOLE///pyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine///1,3,8-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-2(7),3,5,8,10,12-HEXAEN-4-AMINE///AC1L2MPR///UNII-N79505HO3L///SCHEMBL3341910///CHEBI:82331///CTK2F3728///N79505HO3L///ZINC19850177///AKOS006227666///LS-7415///HE001953///PL066615///FT-0661778///C19245///1,3,8-triazatricyclo[7.4.0.0;{2,7}]trideca-2,4,6,8,10,12-hexaen-4-amine",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(167.05342102050781, 14099.33203125), (174.03103637695312, 26330.796875), (174.06523132324219, 3183.764892578125), (175.03909301757812, 180319.921875), (176.0416259765625, 9521.064453125), (177.05453491210938, 12504.1484375), (178.04978942871094, 3813.681396484375), (179.0703125, 216950.9375), (180.07467651367188, 9723.0908203125), (189.0543212890625, 3932.81103515625), (189.09107971191406, 3533.94091796875), (189.16410827636719, 15105.1943359375), (190.02755737304688, 2553.510498046875), (192.04182434082031, 87391.890625), (193.04266357421875, 2772.8818359375), (194.04429626464844, 4090.42919921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AGBQKNBQESQNJD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000739939186371,"AGBQKNBQESQNJD-UHFFFAOYSA-N",2203,"CHEBI:16494///CHEBI:30313","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16494///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30313","A thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3.///A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",null,"C00725","http://www.genome.jp/dbget-bin/www_bget?C00725",{"$nulls":3},206.043521688,"dl-Thioctic acid","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",0,1,0,864,"http://pubchem.ncbi.nlm.nih.gov/compound/864","chebi///wikidata","dl-Thioctic acid///thioctic acid///alpha-Lipoic acid///1077-28-7///5-(1,2-Dithiolan-3-yl)pentanoic acid///lipoic acid///1,2-dithiolane-3-pentanoic acid///DL-alpha-Lipoic acid///6,8-Thioctic acid///6-Thioctic acid///Biletan///DL-6,8-Thioctic acid///Thioctacid///Rac-lipoate///DL-6-Thioctic acid///1,2-Dithiolane-3-valeric acid///alpha Lipoic Acid///6,8-Dithiooctanoic acid///6,8-Thiotic acid///Thioctansaeure///Liposan///Lipothion///5-(1,2-Dithiolan-3-yl)valeric acid///5-(Dithiolan-3-yl)valeric acid///liponic acid///Thioctic acid dl-form///dl-Lipoic acid///alpha-Liponsaeure///6-Thiotic acid///DL-.alpha.-Lipoic acid///5-(dithiolan-3-yl)pentanoic acid///Thioctsaeure///Thioktsaeure///Tioctidasi///Tioctacid///Acetate-replacing factor///Thiooctic acid///(+/-)-1,2-Dithiolane-3-pentanoic acid///DL-1,2-Dithiolane 3-valeric acid///(RS)-Lipoic acid///.alpha.-Liponic acid///CHEBI:16494///()-alpha-Lipoic acid///C8H14O2S2///62-46-4///DL-1,2-Dithiolane-3-valeric acid///Lip(S2)///(.+-.)-Lipoic acid///NSC 90788///NSC 628502///(RS)-.alpha.-Lipoic acid///(+-)-1,2-Dithiolane-3-pentanoic acid///5-[3-(1,2-dithiolanyl)]pentanoic acid///Thioctsan///CHEMBL33864///alphalipoic acid///(.+-.)-.alpha.-Lipoic acid///AGBQKNBQESQNJD-UHFFFAOYSA-N///alpha-liponic acid///1,2-DITHIOLANE-3-VALERIC ACID, (+-)-///NSC90788///DL-1,2-Dithiolan-3-valeriansaeure///EINECS 214-071-2///MFCD00005474///()-1,2-Dithiolane-3-pentanoic acid///BRN 0081853///Thioctic acid (JAN)///Thioctic acid [JAN]///NCGC00016032-06///DL-1,2-Dithiolan-3-valeriansaeure [German]///DSSTox_CID_5508///DSSTox_RID_77816///DSSTox_GSID_25508///Thioctidase///Thiogamma///1,2-Dithiolane-3-pentanoic acid, (+-)- (9CI)///Protogen A///L-Thioctic acid///Thiooctanoic acid///biomolipon///duralipon///AlphaLipogamma///biomo lipon///espa lipon///espa-lipon///Alpha Lipogamma///Alpha-Lipogamma///Pleomix Alpha///Thioctacide T///Verla Lipon///AlphaLipon Stada///.alpha.-Lipoic acid///Alpha Lippon AL///Alpha Lipon Stada///Alpha-Lipon Stada///SMR000058198///CAS-1077-28-7///Pyruvate oxidation factor///alpha Liponsaure von ct///Lipoicacid///Berlition///Tioctidasi acetate replacing factor///DL-6,8-DITHIOOCTANOIC ACID///DL-Thiocticacid///D,L-Lipoic acid///Thiotomin (TN)///Lipoic acid, alpha///D,L-Thioctic acid///lipoic acid (LA)///( )-a-Lipoic acid///LIPOIC-ACID///Thioktsaeure [German]///PubChem14559///Spectrum_001618///5-(1,2-dithiolan-3-yl)-pentanoate///Thioctic acid, dl-form///R(+)Alpha Lipoic Acid///Spectrum2_001605///Spectrum3_001188///Spectrum4_000217///Spectrum5_001298///cid_864///(.+-.)-Thioctic acid///ACMC-209ug2///bmse000542///Epitope ID:150922///(.+/-.)-Lipoic acid///alpha-Liponsaeure [German]///AC1Q5W3Z///ACMC-1BU44///SCHEMBL51065///BSPBio_002835///KBioGR_000853///KBioSS_002098///MLS000069736///MLS001332379///MLS001332380///MLS002153365///DivK1c_000912///SPECTRUM1503941///T1395_SIGMA///T5625_SIGMA///(R)-(+)- a-Lipoic acid///SPBio_001609///AC1L1A75///T5625_SIAL///5-(3-dithiolanyl)pentanoic acid///62320_FLUKA///62320_SIGMA///BDBM10515///C8H13O2S2///CTK8G6693///HMS502N14///KBio1_000912///KBio2_002098///KBio2_004666///KBio2_007234///KBio3_002335///NINDS_000912///BB_NC-1525///HMS1922M22///HMS3649H08///Pharmakon1600-01503941///HY-N0492///EINECS 200-534-6///Tox21_110285///Tox21_201808///Tox21_303092///AR-1H0474///BBL013878///CCG-39063///dl-1,2-Dithiolane-3-pentanoic acid///LS-448///NSC-90788///NSC628502///NSC758651///SBB003484///STK801969///AKOS000121582///AKOS016339634///Tox21_110285_1///AM84329///AN-6965///CS-4370///CS11282///DB00166///EBD2203019///KS-1322///LS40210///MCULE-1034910084///NSC-758651///RP26250///TRA0030345///( )-1,2-Dithiolane-3-pentanoic acid///BRN 0122410///IDI1_000912///NCGC00016032-02///NCGC00016032-03///NCGC00016032-04///NCGC00016032-05///NCGC00016032-07///NCGC00016032-08///NCGC00016032-09///NCGC00016032-11///NCGC00090872-01///NCGC00090872-02///NCGC00090872-03///NCGC00090872-04///NCGC00090872-05///NCGC00256970-01///NCGC00259357-01///AC-14542///AK-72974///AN-41842///BR-72974///HE002655///KB-50374///LP060994///LS-63315///NCI60_042014///O217///SC-12524///SC-16262///ST073359///1,2-Dithiolane-3-pentanoic acid, (+-)-///5-(1,2-Dithiolan-3-yl)pentanoic acid #///AB0010770///TR-001856///1,2-Dithiolane-3-valeric acid, (.+-.)-///FT-0622068///FT-0625429///FT-0658236///FT-0670812///L0058///ST24032861///1,2-Dithiolane-3-pentanoic acid, (.+-.)-///1,2-Dithiolane-3-valeric acid, (.+/-.)-///1,2-Dithiolane-3-pentanoic acid, (.+/-.)-///3049-EP2316827A1///C00725///D00086///J10446///M-5249///5-19-07-00237 (Beilstein Handbook Reference)///I09-0884///T5225158///F2191-0208///27779-68-6",null,2203,"CHEBI:16494///CHEBI:30313","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16494///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30313","A thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3.///A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",null,"C00725","http://www.genome.jp/dbget-bin/www_bget?C00725",{"$nulls":3},206.043521688,"dl-Thioctic acid","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",0,1,0,864,"http://pubchem.ncbi.nlm.nih.gov/compound/864","chebi///wikidata","dl-Thioctic acid///thioctic acid///alpha-Lipoic acid///1077-28-7///5-(1,2-Dithiolan-3-yl)pentanoic acid///lipoic acid///1,2-dithiolane-3-pentanoic acid///DL-alpha-Lipoic acid///6,8-Thioctic acid///6-Thioctic acid///Biletan///DL-6,8-Thioctic acid///Thioctacid///Rac-lipoate///DL-6-Thioctic acid///1,2-Dithiolane-3-valeric acid///alpha Lipoic Acid///6,8-Dithiooctanoic acid///6,8-Thiotic acid///Thioctansaeure///Liposan///Lipothion///5-(1,2-Dithiolan-3-yl)valeric acid///5-(Dithiolan-3-yl)valeric acid///liponic acid///Thioctic acid dl-form///dl-Lipoic acid///alpha-Liponsaeure///6-Thiotic acid///DL-.alpha.-Lipoic acid///5-(dithiolan-3-yl)pentanoic acid///Thioctsaeure///Thioktsaeure///Tioctidasi///Tioctacid///Acetate-replacing factor///Thiooctic acid///(+/-)-1,2-Dithiolane-3-pentanoic acid///DL-1,2-Dithiolane 3-valeric acid///(RS)-Lipoic acid///.alpha.-Liponic acid///CHEBI:16494///()-alpha-Lipoic acid///C8H14O2S2///62-46-4///DL-1,2-Dithiolane-3-valeric acid///Lip(S2)///(.+-.)-Lipoic acid///NSC 90788///NSC 628502///(RS)-.alpha.-Lipoic acid///(+-)-1,2-Dithiolane-3-pentanoic acid///5-[3-(1,2-dithiolanyl)]pentanoic acid///Thioctsan///CHEMBL33864///alphalipoic acid///(.+-.)-.alpha.-Lipoic acid///AGBQKNBQESQNJD-UHFFFAOYSA-N///alpha-liponic acid///1,2-DITHIOLANE-3-VALERIC ACID, (+-)-///NSC90788///DL-1,2-Dithiolan-3-valeriansaeure///EINECS 214-071-2///MFCD00005474///()-1,2-Dithiolane-3-pentanoic acid///BRN 0081853///Thioctic acid (JAN)///Thioctic acid [JAN]///NCGC00016032-06///DL-1,2-Dithiolan-3-valeriansaeure [German]///DSSTox_CID_5508///DSSTox_RID_77816///DSSTox_GSID_25508///Thioctidase///Thiogamma///1,2-Dithiolane-3-pentanoic acid, (+-)- (9CI)///Protogen A///L-Thioctic acid///Thiooctanoic acid///biomolipon///duralipon///AlphaLipogamma///biomo lipon///espa lipon///espa-lipon///Alpha Lipogamma///Alpha-Lipogamma///Pleomix Alpha///Thioctacide T///Verla Lipon///AlphaLipon Stada///.alpha.-Lipoic acid///Alpha Lippon AL///Alpha Lipon Stada///Alpha-Lipon Stada///SMR000058198///CAS-1077-28-7///Pyruvate oxidation factor///alpha Liponsaure von ct///Lipoicacid///Berlition///Tioctidasi acetate replacing factor///DL-6,8-DITHIOOCTANOIC ACID///DL-Thiocticacid///D,L-Lipoic acid///Thiotomin (TN)///Lipoic acid, alpha///D,L-Thioctic acid///lipoic acid (LA)///( )-a-Lipoic acid///LIPOIC-ACID///Thioktsaeure [German]///PubChem14559///Spectrum_001618///5-(1,2-dithiolan-3-yl)-pentanoate///Thioctic acid, dl-form///R(+)Alpha Lipoic Acid///Spectrum2_001605///Spectrum3_001188///Spectrum4_000217///Spectrum5_001298///cid_864///(.+-.)-Thioctic acid///ACMC-209ug2///bmse000542///Epitope ID:150922///(.+/-.)-Lipoic acid///alpha-Liponsaeure [German]///AC1Q5W3Z///ACMC-1BU44///SCHEMBL51065///BSPBio_002835///KBioGR_000853///KBioSS_002098///MLS000069736///MLS001332379///MLS001332380///MLS002153365///DivK1c_000912///SPECTRUM1503941///T1395_SIGMA///T5625_SIGMA///(R)-(+)- a-Lipoic acid///SPBio_001609///AC1L1A75///T5625_SIAL///5-(3-dithiolanyl)pentanoic acid///62320_FLUKA///62320_SIGMA///BDBM10515///C8H13O2S2///CTK8G6693///HMS502N14///KBio1_000912///KBio2_002098///KBio2_004666///KBio2_007234///KBio3_002335///NINDS_000912///BB_NC-1525///HMS1922M22///HMS3649H08///Pharmakon1600-01503941///HY-N0492///EINECS 200-534-6///Tox21_110285///Tox21_201808///Tox21_303092///AR-1H0474///BBL013878///CCG-39063///dl-1,2-Dithiolane-3-pentanoic acid///LS-448///NSC-90788///NSC628502///NSC758651///SBB003484///STK801969///AKOS000121582///AKOS016339634///Tox21_110285_1///AM84329///AN-6965///CS-4370///CS11282///DB00166///EBD2203019///KS-1322///LS40210///MCULE-1034910084///NSC-758651///RP26250///TRA0030345///( )-1,2-Dithiolane-3-pentanoic acid///BRN 0122410///IDI1_000912///NCGC00016032-02///NCGC00016032-03///NCGC00016032-04///NCGC00016032-05///NCGC00016032-07///NCGC00016032-08///NCGC00016032-09///NCGC00016032-11///NCGC00090872-01///NCGC00090872-02///NCGC00090872-03///NCGC00090872-04///NCGC00090872-05///NCGC00256970-01///NCGC00259357-01///AC-14542///AK-72974///AN-41842///BR-72974///HE002655///KB-50374///LP060994///LS-63315///NCI60_042014///O217///SC-12524///SC-16262///ST073359///1,2-Dithiolane-3-pentanoic acid, (+-)-///5-(1,2-Dithiolan-3-yl)pentanoic acid #///AB0010770///TR-001856///1,2-Dithiolane-3-valeric acid, (.+-.)-///FT-0622068///FT-0625429///FT-0658236///FT-0670812///L0058///ST24032861///1,2-Dithiolane-3-pentanoic acid, (.+-.)-///1,2-Dithiolane-3-valeric acid, (.+/-.)-///1,2-Dithiolane-3-pentanoic acid, (.+/-.)-///3049-EP2316827A1///C00725///D00086///J10446///M-5249///5-19-07-00237 (Beilstein Handbook Reference)///I09-0884///T5225158///F2191-0208///27779-68-6",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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Not found in nature, it may exert detrimental effects on biosystems.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",{"$nulls":6},206.043521688,"1077-27-6","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",0,1,0,445125,"http://pubchem.ncbi.nlm.nih.gov/compound/445125","chebi","1077-27-6///(S)-5-(1,2-Dithiolan-3-yl)pentanoic acid///(S)-lipoic acid///5-[(3S)-dithiolan-3-yl]pentanoic acid///S-LA///L-6-thioctic acid///L-6,8-thioctic acid///(S)-alpha-Lipoic Acid///lipoic acid///CHEBI:43796///5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid///L-1,2-dithiolane 3-valeric acid///Thiogamma///Lipoec///Tiobec///L-Thioctic acid///Byodinoral 300///R-(+)-Thioctic acid///SLA///S-Lipoate///62-46-4///(S)-Thioctic Acid///(S)-a-lipoic acid///Thioctic acid l-form///(-)-Thioctic Acid///PubChem6068///AC1L9HGU///Lopac-T-5625///(S)-(-)-lipoic acid///UNII-J2Y905FQ57///(R)-(+)-|A-Lipoic Acid///(S)-(-)-|A-Lipoic Acid///SCHEMBL2128472///CHEMBL1234071///CTK0H9520///AGBQKNBQESQNJD-ZETCQYMHSA-N///J2Y905FQ57///ZINC1532729///ANW-44890///AKOS016842424///AN-7040///5-[(3S)-3-dithiolanyl]pentanoic acid///(3S)-1,2-Dithiolane-3-pentanoic Acid///NCGC00016032-01///1,2-Dithiolane-3-pentanoic acid, (S)-///1,2-Dithiolane-3-pentanoicacid, (3S)-///AJ-26805///AK-72935///BR-72935///HE044675///KB-05524///1,2-Dithiolane-3-pentanoic acid, (3S)-///KB-196423///ST2402837///TC-133635///L0208///A801750///3B1-000338///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-ZETCQYMHSA-N",null,2127,"CHEBI:43796","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43796","The (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",{"$nulls":6},206.043521688,"1077-27-6","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",0,1,0,445125,"http://pubchem.ncbi.nlm.nih.gov/compound/445125","chebi","1077-27-6///(S)-5-(1,2-Dithiolan-3-yl)pentanoic acid///(S)-lipoic acid///5-[(3S)-dithiolan-3-yl]pentanoic acid///S-LA///L-6-thioctic acid///L-6,8-thioctic acid///(S)-alpha-Lipoic Acid///lipoic acid///CHEBI:43796///5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid///L-1,2-dithiolane 3-valeric acid///Thiogamma///Lipoec///Tiobec///L-Thioctic acid///Byodinoral 300///R-(+)-Thioctic acid///SLA///S-Lipoate///62-46-4///(S)-Thioctic Acid///(S)-a-lipoic acid///Thioctic acid l-form///(-)-Thioctic Acid///PubChem6068///AC1L9HGU///Lopac-T-5625///(S)-(-)-lipoic acid///UNII-J2Y905FQ57///(R)-(+)-|A-Lipoic Acid///(S)-(-)-|A-Lipoic Acid///SCHEMBL2128472///CHEMBL1234071///CTK0H9520///AGBQKNBQESQNJD-ZETCQYMHSA-N///J2Y905FQ57///ZINC1532729///ANW-44890///AKOS016842424///AN-7040///5-[(3S)-3-dithiolanyl]pentanoic acid///(3S)-1,2-Dithiolane-3-pentanoic Acid///NCGC00016032-01///1,2-Dithiolane-3-pentanoic acid, (S)-///1,2-Dithiolane-3-pentanoicacid, (3S)-///AJ-26805///AK-72935///BR-72935///HE044675///KB-05524///1,2-Dithiolane-3-pentanoic acid, (3S)-///KB-196423///ST2402837///TC-133635///L0208///A801750///3B1-000338///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-ZETCQYMHSA-N",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
[207,4.3955329,4569272,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 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0.00054857990946]",0.000739939186371,"AGBQKNBQESQNJD-SSDOTTSWSA-N",2131,"CHEBI:83088///CHEBI:30314","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83088///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30314","A lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.///The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties.","C8H14O2S2","HMDB01451///HMDB14312","http://www.hmdb.ca/metabolites/HMDB01451///http://www.hmdb.ca/metabolites/HMDB14312",null,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",null,"C00725\nC16241///C16241///C00725","http://www.genome.jp/dbget-bin/www_bget?C00725\nC16241///http://www.genome.jp/dbget-bin/www_bget?C16241///http://www.genome.jp/dbget-bin/www_bget?C00725","LMFA01130001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130001","LIPOIC-ACID",206.043521688,"1200-22-2","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",0,1,0,6112,"http://pubchem.ncbi.nlm.nih.gov/compound/6112","chebi///lipidmaps///metacyc///hmdb","1200-22-2///lipoic acid///(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid///R-(+)-alpha-Lipoic acid///(+)-alpha-Lipoic acid///lipoate///Heparlipon///R-Lipoic acid///(R)-lipoic acid///(R)-(+)-1,2-Dithiolane-3-pentanoic acid///1,2-Dithiolane-3R-pentanoic acid///Thioctic acid d-form///(R)-1,2-Dithiolane-3-pentanoic acid///Tioctic Acid///(R)-(+)-lipoic acid///R-Lipoate///(R)-1,2-Dithiolane-3-valeric Acid///5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid///(R)-Thioctic Acid///R-alpha-Lipoic acid///5-[(3R)-dithiolan-3-yl]pentanoic acid///R-(+)-Lipoic acid///(R)-(+)-Lipoate///(R)-6,8-thioctic acid///(+/-)-alpha-Lipoic acid///Thioctsan///CHEMBL134342///CHEBI:30314///dl-Thioctate///(+)-1,2-Dithiolane-3-valeric Acid///(3R)-1,2-Dithiolane-3-pentanoic Acid///R-(+)-1,2-Dithiolane-3-pentanoic acid///6,8-thioctate///62-46-4///Thioctidase///Thiogamma///Lipoec///Tiobec///Protogen A///Thiooctanoic acid///alpha-liponic acid///Byodinoral 300///liponate///thioctate///.alpha.-Lipoic acid///6-thioctate///6-thiotate///R-(+)-Thioctic acid///Pyruvate oxidation factor///6,8-thiotate///Thiooctanoate///Tioctidasi acetate replacing factor///alpha Lipoate///alpha-Liponate///DL-6,8-DITHIOOCTANOIC ACID///dl-Lipoate///Thioctanoic acid///Rac-lipoic acid///D-Thioctic acid///1,2-dithiolane-3-pentanoate///DL-alpha-Lipoate///DL-6-Thioctate///(RS)-Lipoate///(+)-alpha-Lipoate///6,8-Dithiooctanoate///(RS)-alpha-Lipoate///DL-6,8-Thioctate///5-(1,2-dithiolan-3-yl)pentanoate///Thioctic acid, d form///5-[3-(1,2-dithiolanyl)]pentanoate///acetate replacing factor///(R)-alpha-Lipoic acid///(y)-alpha-Lipoic Acid///(?)-alpha-Lipoic Acid///(RS)-alpha-Lipoic acid///AC1L1LTX///DL-6,8-Dithiooctanoate///R-LA///UNII-VLL71EBS9Z///VLL71EBS9Z///SCHEMBL7924///(R)-(+)--Lipoic acid///DL-Thioctic acid > 98%///Lopac0_001129///KSC489O5H///(r)-(+)-alpha-lipoic acid///1,2-Dithiolane-3R-pentanoate///579602_ALDRICH///GTPL4822///STOCK1N-43250///CTK3I9753///HMDB01451///AGBQKNBQESQNJD-SSDOTTSWSA-N///HMS3263B19///(R)-1,2-Dithiolane-3-pentanoate///ACT02368///ZINC1544807///Tox21_501129///ANW-43728///BDBM50106731///CL-007///DNC008121///LMFA01130001///MFCD01631142///(+-)-1,2-Dithiolane-3-pentanoate///(R)-6,8-DITHIOOCTANOIC ACID///AKOS015892879///AB09328///AN-8308///CCG-205204///CS-5076///CS-O-30809///EBD2198043///LP01129///MCULE-3939318333///(+-)-1,2-Dithiolane-3-valeric acid///5-[(3R)-3-dithiolanyl]pentanoic acid///NCGC00094396-01///NCGC00094396-02///NCGC00094396-03///NCGC00094396-04///NCGC00094396-05///NCGC00261814-01///1,2-Dithiolane-3-pentanoic acid, (R)-///AC-11124///AJ-26871///AK-68233///BR-68233///H452///HE044674///HE300921///HY-18733///KB-02702///AB0008544///AB1009443///TL8004155///TR-003330///EU-0101129///L0207///ST24026437///delta-[3-(1,2-dithiacyclopentyl)]pentanoate///C16241///M-2153///T 5625///delta-[3-(1,2-dithiacyclopentyl)]pentanoic acid///A804416///I04-0855///Q-201824///(R)-(+)-5-(1,2-DITHIOLAN-3-YL)PENTANOIC ACID///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-SSDOTTSWSA-N///1,2-Dithiolane-3-pentanoic acid; 5-(1,2-Dithiolan-3-yl)valeric acid",null,2131,"CHEBI:83088///CHEBI:30314","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83088///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30314","A lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.///The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties.","C8H14O2S2","HMDB01451///HMDB14312","http://www.hmdb.ca/metabolites/HMDB01451///http://www.hmdb.ca/metabolites/HMDB14312",null,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",null,"C00725\nC16241///C16241///C00725","http://www.genome.jp/dbget-bin/www_bget?C00725\nC16241///http://www.genome.jp/dbget-bin/www_bget?C16241///http://www.genome.jp/dbget-bin/www_bget?C00725","LMFA01130001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130001","LIPOIC-ACID",206.043521688,"1200-22-2","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",0,1,0,6112,"http://pubchem.ncbi.nlm.nih.gov/compound/6112","chebi///lipidmaps///metacyc///hmdb","1200-22-2///lipoic acid///(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid///R-(+)-alpha-Lipoic acid///(+)-alpha-Lipoic acid///lipoate///Heparlipon///R-Lipoic acid///(R)-lipoic acid///(R)-(+)-1,2-Dithiolane-3-pentanoic acid///1,2-Dithiolane-3R-pentanoic acid///Thioctic acid d-form///(R)-1,2-Dithiolane-3-pentanoic acid///Tioctic Acid///(R)-(+)-lipoic acid///R-Lipoate///(R)-1,2-Dithiolane-3-valeric Acid///5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid///(R)-Thioctic Acid///R-alpha-Lipoic acid///5-[(3R)-dithiolan-3-yl]pentanoic acid///R-(+)-Lipoic acid///(R)-(+)-Lipoate///(R)-6,8-thioctic acid///(+/-)-alpha-Lipoic acid///Thioctsan///CHEMBL134342///CHEBI:30314///dl-Thioctate///(+)-1,2-Dithiolane-3-valeric Acid///(3R)-1,2-Dithiolane-3-pentanoic Acid///R-(+)-1,2-Dithiolane-3-pentanoic acid///6,8-thioctate///62-46-4///Thioctidase///Thiogamma///Lipoec///Tiobec///Protogen A///Thiooctanoic acid///alpha-liponic acid///Byodinoral 300///liponate///thioctate///.alpha.-Lipoic acid///6-thioctate///6-thiotate///R-(+)-Thioctic acid///Pyruvate oxidation factor///6,8-thiotate///Thiooctanoate///Tioctidasi acetate replacing factor///alpha Lipoate///alpha-Liponate///DL-6,8-DITHIOOCTANOIC ACID///dl-Lipoate///Thioctanoic acid///Rac-lipoic acid///D-Thioctic acid///1,2-dithiolane-3-pentanoate///DL-alpha-Lipoate///DL-6-Thioctate///(RS)-Lipoate///(+)-alpha-Lipoate///6,8-Dithiooctanoate///(RS)-alpha-Lipoate///DL-6,8-Thioctate///5-(1,2-dithiolan-3-yl)pentanoate///Thioctic acid, d form///5-[3-(1,2-dithiolanyl)]pentanoate///acetate replacing factor///(R)-alpha-Lipoic acid///(y)-alpha-Lipoic Acid///(?)-alpha-Lipoic Acid///(RS)-alpha-Lipoic acid///AC1L1LTX///DL-6,8-Dithiooctanoate///R-LA///UNII-VLL71EBS9Z///VLL71EBS9Z///SCHEMBL7924///(R)-(+)--Lipoic acid///DL-Thioctic acid > 98%///Lopac0_001129///KSC489O5H///(r)-(+)-alpha-lipoic acid///1,2-Dithiolane-3R-pentanoate///579602_ALDRICH///GTPL4822///STOCK1N-43250///CTK3I9753///HMDB01451///AGBQKNBQESQNJD-SSDOTTSWSA-N///HMS3263B19///(R)-1,2-Dithiolane-3-pentanoate///ACT02368///ZINC1544807///Tox21_501129///ANW-43728///BDBM50106731///CL-007///DNC008121///LMFA01130001///MFCD01631142///(+-)-1,2-Dithiolane-3-pentanoate///(R)-6,8-DITHIOOCTANOIC ACID///AKOS015892879///AB09328///AN-8308///CCG-205204///CS-5076///CS-O-30809///EBD2198043///LP01129///MCULE-3939318333///(+-)-1,2-Dithiolane-3-valeric acid///5-[(3R)-3-dithiolanyl]pentanoic acid///NCGC00094396-01///NCGC00094396-02///NCGC00094396-03///NCGC00094396-04///NCGC00094396-05///NCGC00261814-01///1,2-Dithiolane-3-pentanoic acid, (R)-///AC-11124///AJ-26871///AK-68233///BR-68233///H452///HE044674///HE300921///HY-18733///KB-02702///AB0008544///AB1009443///TL8004155///TR-003330///EU-0101129///L0207///ST24026437///delta-[3-(1,2-dithiacyclopentyl)]pentanoate///C16241///M-2153///T 5625///delta-[3-(1,2-dithiacyclopentyl)]pentanoic acid///A804416///I04-0855///Q-201824///(R)-(+)-5-(1,2-DITHIOLAN-3-YL)PENTANOIC ACID///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-SSDOTTSWSA-N///1,2-Dithiolane-3-pentanoic acid; 5-(1,2-Dithiolan-3-yl)valeric acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(167.05342102050781, 14099.33203125), (174.03103637695312, 26330.796875), (174.06523132324219, 3183.764892578125), (175.03909301757812, 180319.921875), (176.0416259765625, 9521.064453125), (177.05453491210938, 12504.1484375), (178.04978942871094, 3813.681396484375), (179.0703125, 216950.9375), (180.07467651367188, 9723.0908203125), (189.0543212890625, 3932.81103515625), (189.09107971191406, 3533.94091796875), (189.16410827636719, 15105.1943359375), (190.02755737304688, 2553.510498046875), (192.04182434082031, 87391.890625), (193.04266357421875, 2772.8818359375), (194.04429626464844, 4090.42919921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KVROPEIAOPWQEV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00220160459824,"KVROPEIAOPWQEV-UHFFFAOYSA-N",64814,{"$nulls":3},"C10H10N2OS","HMDB36187","http://www.hmdb.ca/metabolites/HMDB36187",null,"InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Methyl-6-(furfurylthio)pyrazine","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",0,1,0,101005,"http://pubchem.ncbi.nlm.nih.gov/compound/101005","hmdb","2-Methyl-6-(furfurylthio)pyrazine///FEMA No. 3189///59303-09-2///2-[(2-Furanylmethyl)thio]-6-methylpyrazine///Pyrazine, 2-[(2-furanylmethyl)thio]-6-methyl-///Pyrazine, 2-((2-furanylmethyl)thio)-6-methyl-///AC1L2PWL///AC1Q4XUW///UNII-9N5CX9A9WY///9N5CX9A9WY///Pyrazine,2- thio-6-methyl-///2-furfurylthio-6-methylpyrazine///ZINC6072072///AR-1E3774///2-(2-furanylmethylthio)-6-methylpyrazine///HE044616///HE357480///2-(furan-2-ylmethylthio)-6-methylpyrazine///KB-230730///2-(furan-2-ylmethylsulfanyl)-6-methylpyrazine///2-(furan-2-ylmethylsulfanyl)-6-methyl-pyrazine///2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine///A832976///UNII-7PO56F8CXR component KVROPEIAOPWQEV-UHFFFAOYSA-N",null,64814,{"$nulls":3},"C10H10N2OS","HMDB36187","http://www.hmdb.ca/metabolites/HMDB36187",null,"InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Methyl-6-(furfurylthio)pyrazine","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",0,1,0,101005,"http://pubchem.ncbi.nlm.nih.gov/compound/101005","hmdb","2-Methyl-6-(furfurylthio)pyrazine///FEMA No. 3189///59303-09-2///2-[(2-Furanylmethyl)thio]-6-methylpyrazine///Pyrazine, 2-[(2-furanylmethyl)thio]-6-methyl-///Pyrazine, 2-((2-furanylmethyl)thio)-6-methyl-///AC1L2PWL///AC1Q4XUW///UNII-9N5CX9A9WY///9N5CX9A9WY///Pyrazine,2- thio-6-methyl-///2-furfurylthio-6-methylpyrazine///ZINC6072072///AR-1E3774///2-(2-furanylmethylthio)-6-methylpyrazine///HE044616///HE357480///2-(furan-2-ylmethylthio)-6-methylpyrazine///KB-230730///2-(furan-2-ylmethylsulfanyl)-6-methylpyrazine///2-(furan-2-ylmethylsulfanyl)-6-methyl-pyrazine///2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine///A832976///UNII-7PO56F8CXR component KVROPEIAOPWQEV-UHFFFAOYSA-N",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(131.0489501953125, 10047.994140625), (132.02000427246094, 2817.044921875), (133.06512451171875, 13935.7939453125), (136.05207824707031, 47472.9765625), (137.06013488769531, 4807.23681640625), (138.05485534667969, 2522.80517578125), (143.99678039550781, 73139.7890625), (146.03639221191406, 10713.5576171875), (146.05975341796875, 4669.6064453125), (147.04412841796875, 272683.375), (147.11701965332031, 10880.111328125), (148.04736328125, 16236.2568359375), (148.07606506347656, 10016.6708984375), (149.02352905273438, 21651.26171875), (149.06004333496094, 26159.37890625), (151.07559204101562, 95141.0859375), (153.5216064453125, 2702.894287109375), (155.97543334960938, 2825.77294921875), (161.05964660644531, 10117.7236328125), (161.10757446289062, 11074.875), (161.13275146484375, 12556.146484375), (162.00796508789062, 5550.40234375), (163.03932189941406, 3483.5498046875), (164.04693603515625, 115642.234375), (165.05317687988281, 4540.55078125), (166.04991149902344, 292909.96875), (167.05342102050781, 14099.33203125), (174.03103637695312, 26330.796875), (174.06523132324219, 3183.764892578125), (175.03909301757812, 180319.921875), (176.0416259765625, 9521.064453125), (177.05453491210938, 12504.1484375), (178.04978942871094, 3813.681396484375), (179.0703125, 216950.9375), (180.07467651367188, 9723.0908203125), (189.0543212890625, 3932.81103515625), (189.09107971191406, 3533.94091796875), (189.16410827636719, 15105.1943359375), (190.02755737304688, 2553.510498046875), (192.04182434082031, 87391.890625), (193.04266357421875, 2772.8818359375), (194.04429626464844, 4090.42919921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFRSWMCUERVSAT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00227013057884,"PFRSWMCUERVSAT-UHFFFAOYSA-N",93061,{"$nulls":3},"C10H10N2OS","HMDB32414","http://www.hmdb.ca/metabolites/HMDB32414",null,"InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Furfurylthio-3-methylpyrazine","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",0,1,0,101003,"http://pubchem.ncbi.nlm.nih.gov/compound/101003","hmdb","2-Furfurylthio-3-methylpyrazine///65530-53-2///59303-07-0///2-((Furan-2-ylmethyl)thio)-3-methylpyrazine///FEMA 3189///((2-Furanylmethyl)thio)methylpyrazine///2-Furfuryl thio-3(5/6)methyl pyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl-///(3,5 or 6)-Furfurylthio-2-methylpyrazine///2-Methyl-3(or 5 or 6)-(furfurylthio)pyrazine///2-methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)///Pyrazine, 2-((2-furanylmethyl)thio)-3-methyl-///Pyrazine, 2-[(2-furanylmethyl)thio]-3-methyl-///AC1L2PWF///ACMC-1B4GW///UNII-HNN0V366HI///HNN0V366HI///SCHEMBL891556///CTK3J5045///2-Methyl-3-(furfurylthio)pyrazine///ZINC2516012///EINECS 261-690-9///ANW-33219///ZINC02516012///AKOS015839459///LS-2925///VP40047///AC-16616///AJ-36942///AK-89667///AN-38659///HE002647///HE131163///HE290278///R575///2-(furan-2-ylmethylthio)-3-methylpyrazine///DB-021150///TR-020577///2-(2-furylmethylsulfanyl)-3-methyl-pyrazine///F0222///ST24039006///ST51053995///2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine///M-2155///2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl- (9CI)///I14-1012///Q-100688///PYRAZINE,[(3-FURANYLMETHYL)THIO]METHYL- (9CI)///UNII-7PO56F8CXR component PFRSWMCUERVSAT-UHFFFAOYSA-N",null,93061,{"$nulls":3},"C10H10N2OS","HMDB32414","http://www.hmdb.ca/metabolites/HMDB32414",null,"InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Furfurylthio-3-methylpyrazine","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",0,1,0,101003,"http://pubchem.ncbi.nlm.nih.gov/compound/101003","hmdb","2-Furfurylthio-3-methylpyrazine///65530-53-2///59303-07-0///2-((Furan-2-ylmethyl)thio)-3-methylpyrazine///FEMA 3189///((2-Furanylmethyl)thio)methylpyrazine///2-Furfuryl thio-3(5/6)methyl pyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl-///(3,5 or 6)-Furfurylthio-2-methylpyrazine///2-Methyl-3(or 5 or 6)-(furfurylthio)pyrazine///2-methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)///Pyrazine, 2-((2-furanylmethyl)thio)-3-methyl-///Pyrazine, 2-[(2-furanylmethyl)thio]-3-methyl-///AC1L2PWF///ACMC-1B4GW///UNII-HNN0V366HI///HNN0V366HI///SCHEMBL891556///CTK3J5045///2-Methyl-3-(furfurylthio)pyrazine///ZINC2516012///EINECS 261-690-9///ANW-33219///ZINC02516012///AKOS015839459///LS-2925///VP40047///AC-16616///AJ-36942///AK-89667///AN-38659///HE002647///HE131163///HE290278///R575///2-(furan-2-ylmethylthio)-3-methylpyrazine///DB-021150///TR-020577///2-(2-furylmethylsulfanyl)-3-methyl-pyrazine///F0222///ST24039006///ST51053995///2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine///M-2155///2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl- (9CI)///I14-1012///Q-100688///PYRAZINE,[(3-FURANYLMETHYL)THIO]METHYL- (9CI)///UNII-7PO56F8CXR component PFRSWMCUERVSAT-UHFFFAOYSA-N",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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group of trans-4-coumaric acid with acetic acid.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+","BYHBHNKBISXCEP-QPJJXVBHSA-N",{"$nulls":6},206.0579088,"4-Acetoxycinnamic acid","InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)","BYHBHNKBISXCEP-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+","BYHBHNKBISXCEP-QPJJXVBHSA-N",0,1,0,5373941,"http://pubchem.ncbi.nlm.nih.gov/compound/5373941","chebi","4-Acetoxycinnamic acid///p-Acetoxycinnamic acid///15486-19-8///3-(4-ACETOXYPHENYL)ACRYLIC ACID///3-[4-(acetyloxy)phenyl]prop-2-enoic acid///acetylated coumaric acid///SBB064754///trans-4-Acetoxycinnamic acid///BYHBHNKBISXCEP-QPJJXVBHSA-N///4-Acetoxycinnamic acid, predominantly trans///(2E)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid///2-Propenoic acid, 3-[4-(acetyloxy)phenyl]-///Cinnamic acid, p-hydroxy-, 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acid.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+","BYHBHNKBISXCEP-QPJJXVBHSA-N",{"$nulls":6},206.0579088,"4-Acetoxycinnamic acid","InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)","BYHBHNKBISXCEP-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+","BYHBHNKBISXCEP-QPJJXVBHSA-N",0,1,0,5373941,"http://pubchem.ncbi.nlm.nih.gov/compound/5373941","chebi","4-Acetoxycinnamic acid///p-Acetoxycinnamic acid///15486-19-8///3-(4-ACETOXYPHENYL)ACRYLIC ACID///3-[4-(acetyloxy)phenyl]prop-2-enoic acid///acetylated coumaric acid///SBB064754///trans-4-Acetoxycinnamic acid///BYHBHNKBISXCEP-QPJJXVBHSA-N///4-Acetoxycinnamic acid, predominantly trans///(2E)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid///2-Propenoic acid, 3-[4-(acetyloxy)phenyl]-///Cinnamic acid, p-hydroxy-, acetate///PubChem8234///bmse010066///AC1NT13B///(E)-4-acetoxycinnamic 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description","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-2-9(12)7-15-10-5-3-8(4-6-10)11(13)14/h1,3-6,9,12H,7H2,(H,13,14)/t9-/m0/s1","BHYJLEDUCTYKHX-VIFPVBQESA-N",{"$nulls":6},206.0579088,"Untitled","InChI=1S/C11H10O4/c1-2-9(12)7-15-10-5-3-8(4-6-10)11(13)14/h1,3-6,9,12H,7H2,(H,13,14)","BHYJLEDUCTYKHX-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-2-9(12)7-15-10-5-3-8(4-6-10)11(13)14/h1,3-6,9,12H,7H2,(H,13,14)/t9-/m0/s1","BHYJLEDUCTYKHX-VIFPVBQESA-N",0,0,0,{"$nulls":5},183787,null,null,"No description","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-2-9(12)7-15-10-5-3-8(4-6-10)11(13)14/h1,3-6,9,12H,7H2,(H,13,14)/t9-/m0/s1","BHYJLEDUCTYKHX-VIFPVBQESA-N",{"$nulls":6},206.0579088,"Untitled","InChI=1S/C11H10O4/c1-2-9(12)7-15-10-5-3-8(4-6-10)11(13)14/h1,3-6,9,12H,7H2,(H,13,14)","BHYJLEDUCTYKHX-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-2-9(12)7-15-10-5-3-8(4-6-10)11(13)14/h1,3-6,9,12H,7H2,(H,13,14)/t9-/m0/s1","BHYJLEDUCTYKHX-VIFPVBQESA-N",0,0,0,{"$nulls":5},370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(167.05342102050781, 14099.33203125), (174.03103637695312, 26330.796875), (174.06523132324219, 3183.764892578125), (175.03909301757812, 180319.921875), (176.0416259765625, 9521.064453125), (177.05453491210938, 12504.1484375), (178.04978942871094, 3813.681396484375), (179.0703125, 216950.9375), (180.07467651367188, 9723.0908203125), (189.0543212890625, 3932.81103515625), (189.09107971191406, 3533.94091796875), (189.16410827636719, 15105.1943359375), (190.02755737304688, 2553.510498046875), (192.04182434082031, 87391.890625), (193.04266357421875, 2772.8818359375), (194.04429626464844, 4090.42919921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DWONKORAGIKGGD-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0476264253234,"DWONKORAGIKGGD-AATRIKPKSA-N",25855,"CHEBI:19603","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19603","An 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+","DWONKORAGIKGGD-AATRIKPKSA-N",{"$nulls":6},206.0579088,"2-hydroxy-3-methyl benzalpyruvic acid","InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)","DWONKORAGIKGGD-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+","DWONKORAGIKGGD-AATRIKPKSA-N",0,1,0,9543158,"http://pubchem.ncbi.nlm.nih.gov/compound/9543158","chebi","2-hydroxy-3-methyl benzalpyruvic acid///(3E)-4-(2-hydroxy-3-methylphenyl)-2-oxobut-3-enoic acid///2-Hydroxy-3-methylbenzalpyruvate///C14086///SCHEMBL13177051///CHEBI:19603///2-hydroxy-3-methylbenzylidenepyruvic acid",null,25855,"CHEBI:19603","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19603","An 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+","DWONKORAGIKGGD-AATRIKPKSA-N",{"$nulls":6},206.0579088,"2-hydroxy-3-methyl benzalpyruvic acid","InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)","DWONKORAGIKGGD-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+","DWONKORAGIKGGD-AATRIKPKSA-N",0,1,0,9543158,"http://pubchem.ncbi.nlm.nih.gov/compound/9543158","chebi","2-hydroxy-3-methyl benzalpyruvic acid///(3E)-4-(2-hydroxy-3-methylphenyl)-2-oxobut-3-enoic acid///2-Hydroxy-3-methylbenzalpyruvate///C14086///SCHEMBL13177051///CHEBI:19603///2-hydroxy-3-methylbenzylidenepyruvic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(167.05342102050781, 14099.33203125), (174.03103637695312, 26330.796875), (174.06523132324219, 3183.764892578125), (175.03909301757812, 180319.921875), (176.0416259765625, 9521.064453125), (177.05453491210938, 12504.1484375), (178.04978942871094, 3813.681396484375), (179.0703125, 216950.9375), (180.07467651367188, 9723.0908203125), (189.0543212890625, 3932.81103515625), (189.09107971191406, 3533.94091796875), (189.16410827636719, 15105.1943359375), (190.02755737304688, 2553.510498046875), (192.04182434082031, 87391.890625), (193.04266357421875, 2772.8818359375), (194.04429626464844, 4090.42919921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SUTUBQHKZRNZRA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0642896091406,"SUTUBQHKZRNZRA-UHFFFAOYSA-N",116639,"CHEBI:67374","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67374","A member of the class of  chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata.","C11H10O4","HMDB36627","http://www.hmdb.ca/metabolites/HMDB36627",null,"InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",null,"C20210","http://www.genome.jp/dbget-bin/www_bget?C20210",{"$nulls":3},206.0579088,"Eugenin","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",0,1,0,10189,"http://pubchem.ncbi.nlm.nih.gov/compound/10189","chebi///wikidata///hmdb","Eugenin///480-34-2///5-HYDROXY-7-METHOXY-2-METHYLCHROMONE///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one///CHEMBL446974///CHEBI:67374///5-hydroxy-7-methoxy-2-methylchromen-4-one///5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-///AC1L1UOB///AC1Q6AGB///SCHEMBL1860860///CTK1D5928///SUTUBQHKZRNZRA-UHFFFAOYSA-N///ZINC336322///CS-D0395///5-Hydroxy-7-methoxy-2-methylchrone///AR-1G8518///BDBM50338662///ZINC00336322///2-Methyl-5-hydroxy-7-methoxychromone///AKOS022506034///TRA0024918///AK205088///CJ-02934///HE207859///Chromone, 5-hydroxy-7-methoxy-2-methyl-///KB-269938///5-hydroxy-7-methoxy-2-methyl-chromen-4-one///C20210///AN-970/40920732///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one #",null,116639,"CHEBI:67374","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67374","A member of the class of  chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata.","C11H10O4","HMDB36627","http://www.hmdb.ca/metabolites/HMDB36627",null,"InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",null,"C20210","http://www.genome.jp/dbget-bin/www_bget?C20210",{"$nulls":3},206.0579088,"Eugenin","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",0,1,0,10189,"http://pubchem.ncbi.nlm.nih.gov/compound/10189","chebi///wikidata///hmdb","Eugenin///480-34-2///5-HYDROXY-7-METHOXY-2-METHYLCHROMONE///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one///CHEMBL446974///CHEBI:67374///5-hydroxy-7-methoxy-2-methylchromen-4-one///5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-///AC1L1UOB///AC1Q6AGB///SCHEMBL1860860///CTK1D5928///SUTUBQHKZRNZRA-UHFFFAOYSA-N///ZINC336322///CS-D0395///5-Hydroxy-7-methoxy-2-methylchrone///AR-1G8518///BDBM50338662///ZINC00336322///2-Methyl-5-hydroxy-7-methoxychromone///AKOS022506034///TRA0024918///AK205088///CJ-02934///HE207859///Chromone, 5-hydroxy-7-methoxy-2-methyl-///KB-269938///5-hydroxy-7-methoxy-2-methyl-chromen-4-one///C20210///AN-970/40920732///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one #",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"LEPTORUMOL","InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N",0,1,0,56683359,"http://pubchem.ncbi.nlm.nih.gov/compound/56683359","chebi","LEPTORUMOL///CHEBI:67370///5,7-Dihydroxy-6,8-dimethylchromone///21722-27-0///CHEMBL1802146///ZINC13484903///HE325608///SC-52868///5,7-Dihydroxy-6,8-dimethyl-4H-chromen-4-one",null,90770,"CHEBI:67370","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67370","A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata.","C11H10O4",{"$nulls":3},"InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N",{"$nulls":6},206.0579088,"LEPTORUMOL","InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3","OWGYZWMBXRFUQP-UHFFFAOYSA-N",0,1,0,56683359,"http://pubchem.ncbi.nlm.nih.gov/compound/56683359","chebi","LEPTORUMOL///CHEBI:67370///5,7-Dihydroxy-6,8-dimethylchromone///21722-27-0///CHEMBL1802146///ZINC13484903///HE325608///SC-52868///5,7-Dihydroxy-6,8-dimethyl-4H-chromen-4-one",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(167.05342102050781, 14099.33203125), (174.03103637695312, 26330.796875), (174.06523132324219, 3183.764892578125), (175.03909301757812, 180319.921875), (176.0416259765625, 9521.064453125), (177.05453491210938, 12504.1484375), (178.04978942871094, 3813.681396484375), (179.0703125, 216950.9375), (180.07467651367188, 9723.0908203125), (189.0543212890625, 3932.81103515625), (189.09107971191406, 3533.94091796875), (189.16410827636719, 15105.1943359375), (190.02755737304688, 2553.510498046875), (192.04182434082031, 87391.890625), (193.04266357421875, 2772.8818359375), (194.04429626464844, 4090.42919921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VDIVGSUHQVOULM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00385666272861,"VDIVGSUHQVOULM-UHFFFAOYSA-N",126648,"CHEBI:53432///CHEBI:53367","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53432///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53367","The hydrochloride salt of 1-benzyl-2-chloromethylimidazole.///An imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively.","C11H11ClN2",{"$nulls":3},"InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N",{"$nulls":6},206.061076032,"1-benzyl-2-(chloromethyl)-1H-imidazole","InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N","InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N",0,1,0,736792,"http://pubchem.ncbi.nlm.nih.gov/compound/736792","chebi","1-benzyl-2-(chloromethyl)-1H-imidazole///1h-imidazole, 2-(chloromethyl)-1-(phenylmethyl)-///58610-70-1///AC-907/25005134///2-(chloromethyl)-1-benzylimidazole///ZINC00161482///AC1LEIWR///AC1Q3UAW///AC1Q3U4F///SCHEMBL955143///N-benzyl-2-chloromethylimidazole///1-benzyl-2-chloromethylimidazole///CHEBI:53432///CTK6H6994///1-benzyl-2-chloromethyl-imidazole///VDIVGSUHQVOULM-UHFFFAOYSA-N///ZINC161482///1-benzyl-2-(chloromethyl)imidazole///AR-1C3448///N-benzyl-2-(chloromethyl)-imidazole///SBB014795///STK692717///1-benzyl-2-chloromethyl-1H-imidazole///AKOS002668367///MCULE-9109232905///1-benzyl-1H-imidazol-2-ylmethyl chloride///AJ-15751///AK125614///ZB007593///ST4142141///BB 0219794///Y-1071///1-benzyl-2-(chloromethyl)-1Himidazole hydrochloride",null,126648,"CHEBI:53432///CHEBI:53367","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53432///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53367","The hydrochloride salt of 1-benzyl-2-chloromethylimidazole.///An imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively.","C11H11ClN2",{"$nulls":3},"InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N",{"$nulls":6},206.061076032,"1-benzyl-2-(chloromethyl)-1H-imidazole","InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N","InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N",0,1,0,736792,"http://pubchem.ncbi.nlm.nih.gov/compound/736792","chebi","1-benzyl-2-(chloromethyl)-1H-imidazole///1h-imidazole, 2-(chloromethyl)-1-(phenylmethyl)-///58610-70-1///AC-907/25005134///2-(chloromethyl)-1-benzylimidazole///ZINC00161482///AC1LEIWR///AC1Q3UAW///AC1Q3U4F///SCHEMBL955143///N-benzyl-2-chloromethylimidazole///1-benzyl-2-chloromethylimidazole///CHEBI:53432///CTK6H6994///1-benzyl-2-chloromethyl-imidazole///VDIVGSUHQVOULM-UHFFFAOYSA-N///ZINC161482///1-benzyl-2-(chloromethyl)imidazole///AR-1C3448///N-benzyl-2-(chloromethyl)-imidazole///SBB014795///STK692717///1-benzyl-2-chloromethyl-1H-imidazole///AKOS002668367///MCULE-9109232905///1-benzyl-1H-imidazol-2-ylmethyl chloride///AJ-15751///AK125614///ZB007593///ST4142141///BB 0219794///Y-1071///1-benzyl-2-(chloromethyl)-1Himidazole hydrochloride",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(167.05342102050781, 14099.33203125), (174.03103637695312, 26330.796875), (174.06523132324219, 3183.764892578125), (175.03909301757812, 180319.921875), (176.0416259765625, 9521.064453125), (177.05453491210938, 12504.1484375), (178.04978942871094, 3813.681396484375), (179.0703125, 216950.9375), (180.07467651367188, 9723.0908203125), (189.0543212890625, 3932.81103515625), (189.09107971191406, 3533.94091796875), (189.16410827636719, 15105.1943359375), (190.02755737304688, 2553.510498046875), (192.04182434082031, 87391.890625), (193.04266357421875, 2772.8818359375), (194.04429626464844, 4090.42919921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DQJCHOQLCLEDLL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00132244749498,"DQJCHOQLCLEDLL-UHFFFAOYSA-N",24292,"CHEBI:81783","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81783","A triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union.","C9H7N3S","HMDB31809","http://www.hmdb.ca/metabolites/HMDB31809",null,"InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N",null,"C18492","http://www.genome.jp/dbget-bin/www_bget?C18492",{"$nulls":3},189.036068224,"TRICYCLAZOLE","InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N","InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N",0,1,0,39040,"http://pubchem.ncbi.nlm.nih.gov/compound/39040","chebi///wikidata///hmdb","TRICYCLAZOLE///41814-78-2///Tricyclazone///Blascide///Sivic///Pilarblas///Trizole///Tizole///Beam///Blas-T///Elanco 291///Tricyclazol///Caswell No. 884C///C9H7N3S///5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole///s-Triazolo(3,4-b)benzothiazole, 5-methyl-///Tricyclazole [ANSI:BSI:ISO]///CHEBI:81783///5-Methyl-1,2,4-triazole(3,4-b)benzothiazole///5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole///DQJCHOQLCLEDLL-UHFFFAOYSA-N///1,2,4-Triazolo[3,4-b]benzothiazole, 5-methyl-///EINECS 255-559-5///EL-291///8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole///EPA Pesticide Chemical Code 120201///BRN 0980261///1,2,4-Triazolo(3,4-b)benzothiazole, 5-methyl-///5-Methyl-1,2,4-triazolo(3,4-b)(1,3)benzothiazole///5-Methyl-1,2,4-triazolo(3,4-b)benzo-1,3-thiazole///5-Methyl-1,2,4-triazolo(3,4-b)benzothiazole///UNII-R7U3MEU7VR///2,7,8,9-Tricyclazole///R7U3MEU7VR///AC1L20XM///DSSTox_CID_17478///DSSTox_RID_79320///DSSTox_GSID_37478///SCHEMBL23082///KSC585E6F///45808_RIEDEL///CHEMBL357021///45808_FLUKA///CTK4I5262///DQJCHOQLCLEDLL-UHFFFAOYSA-///El 291///EBD48916///ZINC2006632///Tox21_302419///ZINC02006632///AKOS006227856///NCGC00163820-01///NCGC00255465-01///5-methyl-striazolo-[3,4-b]benzothiazole///AC-12491///AK403442///CJ-31028///DR000261///KB-62009///M985///CAS-41814-78-2///LS-156425///FT-0630622///ST51053509///C18492///Z-1968///A825664///W-106294///5-Methyl-1,2,4-triazolo(3,4-b)benzothiazole (9CI)///5-Methylbenzo[4,5]thiazolo[2,3-c][1,2,4]triazole///1,2,4-Triazolo(3,4-b)benzothiazole, 5-methyl- (9CI)///5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole #///12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0;{2,6}]dodeca-1(12),3,5,8,10-pentaene///InChI=1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3///5-Methyl-1,2,4-triazolo[3,4-b]benzo-1,3-thiazole; Methyl-1,2,4-triazolo(3,4-b)benzothiazole",null,24292,"CHEBI:81783","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81783","A triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union.","C9H7N3S","HMDB31809","http://www.hmdb.ca/metabolites/HMDB31809",null,"InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N",null,"C18492","http://www.genome.jp/dbget-bin/www_bget?C18492",{"$nulls":3},189.036068224,"TRICYCLAZOLE","InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N","InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3","DQJCHOQLCLEDLL-UHFFFAOYSA-N",0,1,0,39040,"http://pubchem.ncbi.nlm.nih.gov/compound/39040","chebi///wikidata///hmdb","TRICYCLAZOLE///41814-78-2///Tricyclazone///Blascide///Sivic///Pilarblas///Trizole///Tizole///Beam///Blas-T///Elanco 291///Tricyclazol///Caswell No. 884C///C9H7N3S///5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole///s-Triazolo(3,4-b)benzothiazole, 5-methyl-///Tricyclazole [ANSI:BSI:ISO]///CHEBI:81783///5-Methyl-1,2,4-triazole(3,4-b)benzothiazole///5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole///DQJCHOQLCLEDLL-UHFFFAOYSA-N///1,2,4-Triazolo[3,4-b]benzothiazole, 5-methyl-///EINECS 255-559-5///EL-291///8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole///EPA Pesticide Chemical Code 120201///BRN 0980261///1,2,4-Triazolo(3,4-b)benzothiazole, 5-methyl-///5-Methyl-1,2,4-triazolo(3,4-b)(1,3)benzothiazole///5-Methyl-1,2,4-triazolo(3,4-b)benzo-1,3-thiazole///5-Methyl-1,2,4-triazolo(3,4-b)benzothiazole///UNII-R7U3MEU7VR///2,7,8,9-Tricyclazole///R7U3MEU7VR///AC1L20XM///DSSTox_CID_17478///DSSTox_RID_79320///DSSTox_GSID_37478///SCHEMBL23082///KSC585E6F///45808_RIEDEL///CHEMBL357021///45808_FLUKA///CTK4I5262///DQJCHOQLCLEDLL-UHFFFAOYSA-///El 291///EBD48916///ZINC2006632///Tox21_302419///ZINC02006632///AKOS006227856///NCGC00163820-01///NCGC00255465-01///5-methyl-striazolo-[3,4-b]benzothiazole///AC-12491///AK403442///CJ-31028///DR000261///KB-62009///M985///CAS-41814-78-2///LS-156425///FT-0630622///ST51053509///C18492///Z-1968///A825664///W-106294///5-Methyl-1,2,4-triazolo(3,4-b)benzothiazole (9CI)///5-Methylbenzo[4,5]thiazolo[2,3-c][1,2,4]triazole///1,2,4-Triazolo(3,4-b)benzothiazole, 5-methyl- (9CI)///5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole #///12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0;{2,6}]dodeca-1(12),3,5,8,10-pentaene///InChI=1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3///5-Methyl-1,2,4-triazolo[3,4-b]benzo-1,3-thiazole; Methyl-1,2,4-triazolo(3,4-b)benzothiazole",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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description","C11H8N2O",{"$nulls":3},"InChI=1S/C11H8N2O/c1-2-4-10-8(3-1)9(5-13-10)11-6-12-7-14-11/h1-7,13H","AHGVTWJUSLDERM-UHFFFAOYSA-N",{"$nulls":6},184.063662876,"Untitled","InChI=1S/C11H8N2O/c1-2-4-10-8(3-1)9(5-13-10)11-6-12-7-14-11/h1-7,13H","AHGVTWJUSLDERM-UHFFFAOYSA-N","InChI=1S/C11H8N2O/c1-2-4-10-8(3-1)9(5-13-10)11-6-12-7-14-11/h1-7,13H","AHGVTWJUSLDERM-UHFFFAOYSA-N",0,0,0,{"$nulls":5},170343,null,null,"No description","C11H8N2O",{"$nulls":3},"InChI=1S/C11H8N2O/c1-2-4-10-8(3-1)9(5-13-10)11-6-12-7-14-11/h1-7,13H","AHGVTWJUSLDERM-UHFFFAOYSA-N",{"$nulls":6},184.063662876,"Untitled","InChI=1S/C11H8N2O/c1-2-4-10-8(3-1)9(5-13-10)11-6-12-7-14-11/h1-7,13H","AHGVTWJUSLDERM-UHFFFAOYSA-N","InChI=1S/C11H8N2O/c1-2-4-10-8(3-1)9(5-13-10)11-6-12-7-14-11/h1-7,13H","AHGVTWJUSLDERM-UHFFFAOYSA-N",0,0,0,{"$nulls":5},370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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A fungicide used as a seed treatment to control Fusarium spp. in cereals.","C11H8N2O",{"$nulls":3},"InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)","UYJUZNLFJAWNEZ-UHFFFAOYSA-N",null,"C18737","http://www.genome.jp/dbget-bin/www_bget?C18737",{"$nulls":3},184.063662876,"FUBERIDAZOLE","InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)","UYJUZNLFJAWNEZ-UHFFFAOYSA-N","InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)","UYJUZNLFJAWNEZ-UHFFFAOYSA-N",0,1,0,19756,"http://pubchem.ncbi.nlm.nih.gov/compound/19756","chebi///wikidata","FUBERIDAZOLE///Fuberidatol///Fuberidazol///Fubridazole///Furidazole///Furidazol///Fuberisazol///Voronite///Voronit///2-(2-Furyl)benzimidazole///3878-19-1///Bayer 33172///1H-Benzimidazole, 2-(2-furanyl)-///Benzimidazole, 2-(2-furyl)-///2-(2-Furanyl)-1H-benzimidazole///BAY 33172///2-(2-Furyl)-1H-benzimidazole///W VII/117///2-(furan-2-yl)-1H-benzo[d]imidazole///Fuberidazole [BSI:ISO]///NSC 72670///B-33172///UNII-RXD450F6C7///2-(2'-Furyl)-benzimidazole///CHEMBL201094///CHEBI:81926///2-Furan-2-yl-1H-benzoimidazole///UYJUZNLFJAWNEZ-UHFFFAOYSA-N///2-(furan-2-yl)-1H-benzimidazole///EINECS 223-404-0///2-(furan-2-yl)-1H-1,3-benzodiazole///2-benzimidazol-2-ylfuran///AC1L2ESK///PS2059_SUPELCO///DSSTox_CID_21995///DSSTox_RID_79898///DSSTox_GSID_41995///SCHEMBL23174///Bio-0446///2-(furan-2-yl)-benzimidazole///45515_RIEDEL///RXD450F6C7///45515_FLUKA///CTK3I9124///ZINC40234///2-(Fur-2-yl)-1H-benzimidazole///2-(2-Furyl)-1H-benzimidazole #///NSC72670///Tox21_301574///2279AE",null,125315,"CHEBI:81926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81926","A ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group.  A fungicide used as a seed treatment to control Fusarium spp. in cereals.","C11H8N2O",{"$nulls":3},"InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)","UYJUZNLFJAWNEZ-UHFFFAOYSA-N",null,"C18737","http://www.genome.jp/dbget-bin/www_bget?C18737",{"$nulls":3},184.063662876,"FUBERIDAZOLE","InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)","UYJUZNLFJAWNEZ-UHFFFAOYSA-N","InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)","UYJUZNLFJAWNEZ-UHFFFAOYSA-N",0,1,0,19756,"http://pubchem.ncbi.nlm.nih.gov/compound/19756","chebi///wikidata","FUBERIDAZOLE///Fuberidatol///Fuberidazol///Fubridazole///Furidazole///Furidazol///Fuberisazol///Voronite///Voronit///2-(2-Furyl)benzimidazole///3878-19-1///Bayer 33172///1H-Benzimidazole, 2-(2-furanyl)-///Benzimidazole, 2-(2-furyl)-///2-(2-Furanyl)-1H-benzimidazole///BAY 33172///2-(2-Furyl)-1H-benzimidazole///W VII/117///2-(furan-2-yl)-1H-benzo[d]imidazole///Fuberidazole [BSI:ISO]///NSC 72670///B-33172///UNII-RXD450F6C7///2-(2'-Furyl)-benzimidazole///CHEMBL201094///CHEBI:81926///2-Furan-2-yl-1H-benzoimidazole///UYJUZNLFJAWNEZ-UHFFFAOYSA-N///2-(furan-2-yl)-1H-benzimidazole///EINECS 223-404-0///2-(furan-2-yl)-1H-1,3-benzodiazole///2-benzimidazol-2-ylfuran///AC1L2ESK///PS2059_SUPELCO///DSSTox_CID_21995///DSSTox_RID_79898///DSSTox_GSID_41995///SCHEMBL23174///Bio-0446///2-(furan-2-yl)-benzimidazole///45515_RIEDEL///RXD450F6C7///45515_FLUKA///CTK3I9124///ZINC40234///2-(Fur-2-yl)-1H-benzimidazole///2-(2-Furyl)-1H-benzimidazole #///NSC72670///Tox21_301574///2279AE",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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0.00054857990946]",0.000764638616132,"KFZXVMNBUMVKLN-UHFFFAOYSA-N",60849,{"$nulls":3},"C10H13ClO",{"$nulls":3},"InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N",{"$nulls":6},184.065492716,"Chlorothymol","InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N","InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N",0,1,0,6982,"http://pubchem.ncbi.nlm.nih.gov/compound/6982","wikidata","Chlorothymol///6-Chlorothymol///4-Chloro-2-isopropyl-5-methylphenol///89-68-9///4-Chlorothymol///THYMOL, 6-CHLORO-///Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-///6-chorothymol///4-Chloro-6-isopropyl-3-methylphenol///Caswell No. 216///UNII-LJ25TI0CVT///4-chloro-2-isopropyl-5-methyl-phenol///KFZXVMNBUMVKLN-UHFFFAOYSA-N///4-Chlor-2-isopropyl-5-methylphenol///EINECS 201-930-1///EPA Pesticide Chemical Code 080403///NSC 406261///BRN 2084453///NCGC00159384-02///NCGC00159384-04///4-chloro-5-methyl-2-(propan-2-yl)phenol///AI3-00120///4-Chloro-5-methyl-2-(1-methylethyl)phenol///C10H13ClO///DSSTox_CID_21547///DSSTox_RID_79774///DSSTox_GSID_41547///CAS-89-68-9///4-chloro-5-methyl-2-(methylethyl)phenol///Pioral (TN)///MONOCHLOROTHYMOL///Chlorothymol [NF XII]///AC1L1NQJ///AC1Q1OHM///AC1Q3LRU///LJ25TI0CVT///ACMC-209r2d///BIDD:ER0220///SCHEMBL159122///261416_ALDRICH///Caniprevent [veterinary] (TN)///ZINC1130///CHEMBL1441646///STOCK1S-17521///CTK8B2634///NSC4964///NSC-4964///Tox21_111622///Tox21_300909///ANW-39347///AR-1H1531///NSC406261///SBB061280///STK701337///ZINC00001130///6-iso-propyl-3-methyl-p-chlorophenol///AKOS000120533///Tox21_111622_1///MCULE-1376914978///NE10172///NSC-406261///VZ35395///4-chloro-5-methyl-2-propan-2-ylphenol///NCGC00159384-03///NCGC00159384-05///NCGC00254813-01///AJ-07967///AK129856///AN-24172///OR011366///OR109502///ZB000255///KB-190508///LS-153804///TR-028149///FT-0618272///ST50307712///D07681///4-06-00-03344 (Beilstein Handbook Reference)///4-Chloro-2-isopropyl-5-methylphenol(chlorothymol)///I14-51270///InChI=1/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H",null,60849,{"$nulls":3},"C10H13ClO",{"$nulls":3},"InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N",{"$nulls":6},184.065492716,"Chlorothymol","InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N","InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N",0,1,0,6982,"http://pubchem.ncbi.nlm.nih.gov/compound/6982","wikidata","Chlorothymol///6-Chlorothymol///4-Chloro-2-isopropyl-5-methylphenol///89-68-9///4-Chlorothymol///THYMOL, 6-CHLORO-///Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-///6-chorothymol///4-Chloro-6-isopropyl-3-methylphenol///Caswell No. 216///UNII-LJ25TI0CVT///4-chloro-2-isopropyl-5-methyl-phenol///KFZXVMNBUMVKLN-UHFFFAOYSA-N///4-Chlor-2-isopropyl-5-methylphenol///EINECS 201-930-1///EPA Pesticide Chemical Code 080403///NSC 406261///BRN 2084453///NCGC00159384-02///NCGC00159384-04///4-chloro-5-methyl-2-(propan-2-yl)phenol///AI3-00120///4-Chloro-5-methyl-2-(1-methylethyl)phenol///C10H13ClO///DSSTox_CID_21547///DSSTox_RID_79774///DSSTox_GSID_41547///CAS-89-68-9///4-chloro-5-methyl-2-(methylethyl)phenol///Pioral (TN)///MONOCHLOROTHYMOL///Chlorothymol [NF XII]///AC1L1NQJ///AC1Q1OHM///AC1Q3LRU///LJ25TI0CVT///ACMC-209r2d///BIDD:ER0220///SCHEMBL159122///261416_ALDRICH///Caniprevent [veterinary] (TN)///ZINC1130///CHEMBL1441646///STOCK1S-17521///CTK8B2634///NSC4964///NSC-4964///Tox21_111622///Tox21_300909///ANW-39347///AR-1H1531///NSC406261///SBB061280///STK701337///ZINC00001130///6-iso-propyl-3-methyl-p-chlorophenol///AKOS000120533///Tox21_111622_1///MCULE-1376914978///NE10172///NSC-406261///VZ35395///4-chloro-5-methyl-2-propan-2-ylphenol///NCGC00159384-03///NCGC00159384-05///NCGC00254813-01///AJ-07967///AK129856///AN-24172///OR011366///OR109502///ZB000255///KB-190508///LS-153804///TR-028149///FT-0618272///ST50307712///D07681///4-06-00-03344 (Beilstein Handbook Reference)///4-Chloro-2-isopropyl-5-methylphenol(chlorothymol)///I14-51270///InChI=1/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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0.00054857990946]",6.27644943525E-4,"MUCZHBLJLSDCSD-UHFFFAOYSA-N",77289,"CHEBI:17941","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17941",null,"C6H14FO3P","HMDB14815","http://www.hmdb.ca/metabolites/HMDB14815",null,"InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N",null,"C00202","http://www.genome.jp/dbget-bin/www_bget?C00202",null,null,"DIISOPROPYL-FLUOROPHOSPHATE",184.066459158,"diisopropyl fluorophosphate","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N",0,1,0,5936,"http://pubchem.ncbi.nlm.nih.gov/compound/5936","chebi///wikidata///metacyc///hmdb","diisopropyl fluorophosphate///Isoflurophate///Diisopropylfluorophosphate///Fluostigmine///Isofluorphate///Diisopropyl phosphorofluoridate///Floropryl///Neoglaucit///Dyflos///Isoflurophosphate///Diflupyl///55-91-4///Fluorodiisopropyl phosphate///Isopropyl fluophosphate///Diflurophate///Isofluorophate///Diisopropyl fluorophosphonate///Diisopropyl phosphofluoridate///Isopropyl phosphorofluoridate///Diisopropoxyphosphoryl fluoride///Fluorostigmine///Diisopropylphosphorofluoridate///Diisopropylfluorfosfat///DFP///Fluoropryl///Fluropryl///Diisopropylfluorophosphoric acid ester///O,O-Diisopropyl fluorophosphate///PF-3///Rcra waste number P043///Diisopropylphosphofluoridate///DIFP///Isoflurophate [USP]///Phosphorofluoridic acid, bis(1-methylethyl) ester///O,O'-Diisopropyl phosphoryl fluoride///RCRA waste no. P043///Diisopropyl fluoridophosphate///Disiopropyl fluorophosphonate///CHEMBL1025///Floropryl (TN)///UNII-12UHW9R67N///TL 466///Fluophosphoric acid, diisopropyl ester///Di-isopropylphosphorofluoridate///Diisopropylfluorfosfat [Czech]///EA 1152///Isoflurophate (USP)///Phosphorofluoridic acid, diisopropyl ester///CHEBI:17941///bis(propan-2-yl) fluorophosphate",null,77289,"CHEBI:17941","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17941",null,"C6H14FO3P","HMDB14815","http://www.hmdb.ca/metabolites/HMDB14815",null,"InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N",null,"C00202","http://www.genome.jp/dbget-bin/www_bget?C00202",null,null,"DIISOPROPYL-FLUOROPHOSPHATE",184.066459158,"diisopropyl fluorophosphate","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N",0,1,0,5936,"http://pubchem.ncbi.nlm.nih.gov/compound/5936","chebi///wikidata///metacyc///hmdb","diisopropyl fluorophosphate///Isoflurophate///Diisopropylfluorophosphate///Fluostigmine///Isofluorphate///Diisopropyl phosphorofluoridate///Floropryl///Neoglaucit///Dyflos///Isoflurophosphate///Diflupyl///55-91-4///Fluorodiisopropyl phosphate///Isopropyl fluophosphate///Diflurophate///Isofluorophate///Diisopropyl fluorophosphonate///Diisopropyl phosphofluoridate///Isopropyl phosphorofluoridate///Diisopropoxyphosphoryl fluoride///Fluorostigmine///Diisopropylphosphorofluoridate///Diisopropylfluorfosfat///DFP///Fluoropryl///Fluropryl///Diisopropylfluorophosphoric acid ester///O,O-Diisopropyl fluorophosphate///PF-3///Rcra waste number P043///Diisopropylphosphofluoridate///DIFP///Isoflurophate [USP]///Phosphorofluoridic acid, bis(1-methylethyl) ester///O,O'-Diisopropyl phosphoryl fluoride///RCRA waste no. P043///Diisopropyl fluoridophosphate///Disiopropyl fluorophosphonate///CHEMBL1025///Floropryl (TN)///UNII-12UHW9R67N///TL 466///Fluophosphoric acid, diisopropyl ester///Di-isopropylphosphorofluoridate///Diisopropylfluorfosfat [Czech]///EA 1152///Isoflurophate (USP)///Phosphorofluoridic acid, diisopropyl ester///CHEBI:17941///bis(propan-2-yl) fluorophosphate",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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ubiquinone-0.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3","DSBZYDDWLLIJJS-UHFFFAOYSA-N",{"$nulls":5},"CPD-15062",184.073558864,"2,3-dimethoxy-5-methylhydroquinone","InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3","DSBZYDDWLLIJJS-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3","DSBZYDDWLLIJJS-UHFFFAOYSA-N",0,1,0,11183027,"http://pubchem.ncbi.nlm.nih.gov/compound/11183027","chebi///metacyc","2,3-dimethoxy-5-methylhydroquinone///3066-90-8///ubiquinol-0///2,3-dimethoxy-5-methylbenzene-1,4-diol///coenzyme Q0 reduced form///2,3-dimethoxy-5-methyl-1,4-hydroquinone///Ubiquinol 0///2,3-dimethoxy-5-methyl-1,4-benzenediol///2,3-dimethoxy-5-methyl-1,4-dihydroxybenzene///2,3-dimethoxy-5-methyl-1,4-benzoquinol///2,3-dimethoxy-5-methyl-benzene-1,4-diol///dihydrocoenzyme Q0///Reduced Coenzyme Q0///2,3-DIMETHOXY-5-METHYL-BENZENE-1,4-DIOL 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(2,3-DIMETHOXY-5-METHYLHYDROQUINONE)///SCHEMBL1961832///CHEBI:60899///CTK4G5553///DSBZYDDWLLIJJS-UHFFFAOYSA-N///2 3-dimethoxy-5-methylhydroquinone///ZINC2566114///ZINC02566114///AKOS006344440///VZ22287///2,3-Dimethoxy-5-methylbenzohydroquinone///AJ-41235///AK-25744///OR003076///OR147878///OR147879///U759///1,4-Benzenediol,2,3-dimethoxy-5-methyl-///AB0019446///DB-047830///A5609///FT-0634635///ST51052104///2,3-Dimethoxy-5-methyl-1,4-benzohydroquinone///M-2535///I01-6605///3B1-004161",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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group","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N",{"$nulls":6},184.073558864,"4,7,8,9-tetrahydro-4-hydroxyphenylpyruvic acid","InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N",0,1,0,57339230,"http://pubchem.ncbi.nlm.nih.gov/compound/57339230","chebi","4,7,8,9-tetrahydro-4-hydroxyphenylpyruvic acid///3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoic acid///CHEBI:64808///tetrahydro-4-hydroxyphenylpyruvic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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description","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3","DEBQSJUOQKVEJG-UHFFFAOYSA-N",{"$nulls":6},184.073558864,"Untitled","InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3","DEBQSJUOQKVEJG-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3","DEBQSJUOQKVEJG-UHFFFAOYSA-N",0,0,0,{"$nulls":5},168053,null,null,"No description","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3","DEBQSJUOQKVEJG-UHFFFAOYSA-N",{"$nulls":6},184.073558864,"Untitled","InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3","DEBQSJUOQKVEJG-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3","DEBQSJUOQKVEJG-UHFFFAOYSA-N",0,0,0,{"$nulls":5},370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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0.00054857990946]",0.00270577202277,"RKDFGWAXBBGKMR-IONNQARKSA-N",107393,"CHEBI:10472///CHEBI:60089","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10472///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60089","The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",null,"C11588","http://www.genome.jp/dbget-bin/www_bget?C11588",{"$nulls":3},184.073558864,"cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)","RKDFGWAXBBGKMR-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",0,1,0,443290,"http://pubchem.ncbi.nlm.nih.gov/compound/443290","chebi","cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol///AC1L9EDK///C11588///CHEBI:10472///3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate///1alpha,2alpha-Dihydroxy-3,5-cyclohexadiene-3-propanoic acid///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid",null,107393,"CHEBI:10472///CHEBI:60089","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10472///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60089","The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",null,"C11588","http://www.genome.jp/dbget-bin/www_bget?C11588",{"$nulls":3},184.073558864,"cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)","RKDFGWAXBBGKMR-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",0,1,0,443290,"http://pubchem.ncbi.nlm.nih.gov/compound/443290","chebi","cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol///AC1L9EDK///C11588///CHEBI:10472///3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate///1alpha,2alpha-Dihydroxy-3,5-cyclohexadiene-3-propanoic acid///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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description","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h5,10H,2-4H2,1H3,(H,11,12)","JAAQAAFKQSNUEH-UHFFFAOYSA-N",{"$nulls":6},184.073558864,"Untitled","InChI=1S/C9H12O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h5,10H,2-4H2,1H3,(H,11,12)","JAAQAAFKQSNUEH-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h5,10H,2-4H2,1H3,(H,11,12)","JAAQAAFKQSNUEH-UHFFFAOYSA-N",0,0,0,{"$nulls":5},195776,null,null,"No description","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h5,10H,2-4H2,1H3,(H,11,12)","JAAQAAFKQSNUEH-UHFFFAOYSA-N",{"$nulls":6},184.073558864,"Untitled","InChI=1S/C9H12O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h5,10H,2-4H2,1H3,(H,11,12)","JAAQAAFKQSNUEH-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h5,10H,2-4H2,1H3,(H,11,12)","JAAQAAFKQSNUEH-UHFFFAOYSA-N",0,0,0,{"$nulls":5},370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.106571197509766, 2235.46533203125), (53.039443969726562, 3848.0966796875), (55.018642425537109, 11459.3203125), (56.965484619140625, 3102.3232421875), (57.034156799316406, 2202.21533203125), (59.061199188232422, 2412.02685546875), (60.079944610595703, 2545.933349609375), (61.69012451171875, 2142.78857421875), (65.039360046386719, 4083.38037109375), (67.054931640625, 3908.8994140625), (69.034477233886719, 2602.816650390625), (77.236351013183594, 2386.510498046875), (79.054939270019531, 5974.61767578125), (81.070457458496094, 6220.34912109375), (84.960365295410156, 224222.40625), (88.022148132324219, 4947.3818359375), (91.054771423339844, 92148.359375), (92.057991027832031, 4399.1240234375), (93.070213317871094, 10891.341796875), (95.049568176269531, 13504.18359375), (95.085845947265625, 3413.775146484375), (102.09176635742188, 4154.771484375), (102.97068786621094, 36824.19921875), (103.05449676513672, 15590.9345703125), (105.03372955322266, 4512.79541015625), (105.07049560546875, 9719.9130859375), (107.0491943359375, 3392.867919921875), (108.05783081054688, 3470.586669921875), (109.06482696533203, 2678.126708984375), (109.10166931152344, 2898.062744140625), (110.06041717529297, 3681.057373046875), (110.32633972167969, 2614.12890625), (115.96430969238281, 12132.3349609375), (116.05289459228516, 20455.498046875), (117.62152099609375, 2564.91162109375), (118.04158020019531, 4979.0205078125), (119.04945373535156, 196629.265625), (119.08564758300781, 3018.28271484375), (120.05239105224609, 2519.1650390625), (120.08110046386719, 53291.3984375), (120.98106384277344, 10485.2099609375), (121.02867889404297, 6063.95947265625), (121.06508636474609, 23710.4921875), (123.04454040527344, 19804.060546875), (123.08046722412109, 9417.5634765625), (125.98648834228516, 49821.3984375), (131.0489501953125, 10047.994140625), (132.02000427246094, 2817.044921875), (133.06512451171875, 13935.7939453125), (136.05207824707031, 47472.9765625), (137.06013488769531, 4807.23681640625), (138.05485534667969, 2522.80517578125), (143.99678039550781, 73139.7890625), (146.03639221191406, 10713.5576171875), (146.05975341796875, 4669.6064453125), (147.04412841796875, 272683.375), (147.11701965332031, 10880.111328125), (148.04736328125, 16236.2568359375), (148.07606506347656, 10016.6708984375), (149.02352905273438, 21651.26171875), (149.06004333496094, 26159.37890625), (151.07559204101562, 95141.0859375), (153.5216064453125, 2702.894287109375), (155.97543334960938, 2825.77294921875), (161.05964660644531, 10117.7236328125), (161.10757446289062, 11074.875), (161.13275146484375, 12556.146484375), (162.00796508789062, 5550.40234375), (163.03932189941406, 3483.5498046875), (164.04693603515625, 115642.234375), (165.05317687988281, 4540.55078125), (166.04991149902344, 292909.96875), (167.05342102050781, 14099.33203125), (174.03103637695312, 26330.796875), (174.06523132324219, 3183.764892578125), (175.03909301757812, 180319.921875), (176.0416259765625, 9521.064453125), (177.05453491210938, 12504.1484375), (178.04978942871094, 3813.681396484375), (179.0703125, 216950.9375), (180.07467651367188, 9723.0908203125), (189.0543212890625, 3932.81103515625), (189.09107971191406, 3533.94091796875), (189.16410827636719, 15105.1943359375), (190.02755737304688, 2553.510498046875), (192.04182434082031, 87391.890625), (193.04266357421875, 2772.8818359375), (194.04429626464844, 4090.42919921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RKDFGWAXBBGKMR-APPZFPTMSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00270577202277,"RKDFGWAXBBGKMR-APPZFPTMSA-N",107377,"CHEBI:60087///CHEBI:48690///CHEBI:60088","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60087///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48690///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60088","The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.///The anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1","RKDFGWAXBBGKMR-APPZFPTMSA-N",null,"C11588","http://www.genome.jp/dbget-bin/www_bget?C11588",null,null,"CARBOXYETHYL-3-5-CYCLOHEXADIENE-1-2-DIOL",184.073558864,"3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)","RKDFGWAXBBGKMR-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1","RKDFGWAXBBGKMR-APPZFPTMSA-N",0,1,0,9543128,"http://pubchem.ncbi.nlm.nih.gov/compound/9543128","chebi///metacyc","3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///SCHEMBL14993757///CHEBI:48690///1beta,2beta-Dihydroxy-3,5-cyclohexadiene-3-propanoic acid///3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid",null,107377,"CHEBI:60087///CHEBI:48690///CHEBI:60088","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60087///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48690///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60088","The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.///The anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1","RKDFGWAXBBGKMR-APPZFPTMSA-N",null,"C11588","http://www.genome.jp/dbget-bin/www_bget?C11588",null,null,"CARBOXYETHYL-3-5-CYCLOHEXADIENE-1-2-DIOL",184.073558864,"3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)","RKDFGWAXBBGKMR-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1","RKDFGWAXBBGKMR-APPZFPTMSA-N",0,1,0,9543128,"http://pubchem.ncbi.nlm.nih.gov/compound/9543128","chebi///metacyc","3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///SCHEMBL14993757///CHEBI:48690///1beta,2beta-Dihydroxy-3,5-cyclohexadiene-3-propanoic acid///3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.106571197509766, 2235.46533203125), (53.039443969726562, 3848.0966796875), (55.018642425537109, 11459.3203125), (56.965484619140625, 3102.3232421875), (57.034156799316406, 2202.21533203125), (59.061199188232422, 2412.02685546875), (60.079944610595703, 2545.933349609375), (61.69012451171875, 2142.78857421875), (65.039360046386719, 4083.38037109375), (67.054931640625, 3908.8994140625), (69.034477233886719, 2602.816650390625), (77.236351013183594, 2386.510498046875), (79.054939270019531, 5974.61767578125), (81.070457458496094, 6220.34912109375), (84.960365295410156, 224222.40625), (88.022148132324219, 4947.3818359375), (91.054771423339844, 92148.359375), (92.057991027832031, 4399.1240234375), (93.070213317871094, 10891.341796875), (95.049568176269531, 13504.18359375), (95.085845947265625, 3413.775146484375), (102.09176635742188, 4154.771484375), (102.97068786621094, 36824.19921875), (103.05449676513672, 15590.9345703125), (105.03372955322266, 4512.79541015625), (105.07049560546875, 9719.9130859375), (107.0491943359375, 3392.867919921875), (108.05783081054688, 3470.586669921875), (109.06482696533203, 2678.126708984375), (109.10166931152344, 2898.062744140625), (110.06041717529297, 3681.057373046875), (110.32633972167969, 2614.12890625), (115.96430969238281, 12132.3349609375), (116.05289459228516, 20455.498046875), (117.62152099609375, 2564.91162109375), (118.04158020019531, 4979.0205078125), (119.04945373535156, 196629.265625), (119.08564758300781, 3018.28271484375), (120.05239105224609, 2519.1650390625), (120.08110046386719, 53291.3984375), (120.98106384277344, 10485.2099609375), (121.02867889404297, 6063.95947265625), (121.06508636474609, 23710.4921875), (123.04454040527344, 19804.060546875), (123.08046722412109, 9417.5634765625), (125.98648834228516, 49821.3984375), (131.0489501953125, 10047.994140625), (132.02000427246094, 2817.044921875), (133.06512451171875, 13935.7939453125), (136.05207824707031, 47472.9765625), (137.06013488769531, 4807.23681640625), (138.05485534667969, 2522.80517578125), (143.99678039550781, 73139.7890625), (146.03639221191406, 10713.5576171875), (146.05975341796875, 4669.6064453125), (147.04412841796875, 272683.375), (147.11701965332031, 10880.111328125), (148.04736328125, 16236.2568359375), (148.07606506347656, 10016.6708984375), (149.02352905273438, 21651.26171875), (149.06004333496094, 26159.37890625), (151.07559204101562, 95141.0859375), (153.5216064453125, 2702.894287109375), (155.97543334960938, 2825.77294921875), (161.05964660644531, 10117.7236328125), (161.10757446289062, 11074.875), (161.13275146484375, 12556.146484375), (162.00796508789062, 5550.40234375), (163.03932189941406, 3483.5498046875), (164.04693603515625, 115642.234375), (165.05317687988281, 4540.55078125), (166.04991149902344, 292909.96875), (167.05342102050781, 14099.33203125), (174.03103637695312, 26330.796875), (174.06523132324219, 3183.764892578125), (175.03909301757812, 180319.921875), (176.0416259765625, 9521.064453125), (177.05453491210938, 12504.1484375), (178.04978942871094, 3813.681396484375), (179.0703125, 216950.9375), (180.07467651367188, 9723.0908203125), (189.0543212890625, 3932.81103515625), (189.09107971191406, 3533.94091796875), (189.16410827636719, 15105.1943359375), (190.02755737304688, 2553.510498046875), (192.04182434082031, 87391.890625), (193.04266357421875, 2772.8818359375), (194.04429626464844, 4090.42919921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YHHSONZFOIEMCP-UHFFFAOYSA-O.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00147921145475,"YHHSONZFOIEMCP-UHFFFAOYSA-O",147317,"CHEBI:295975///CHEBI:61040///CHEBI:18132","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:295975///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61040///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18132","The phosphate of choline; and the parent compound of the phosphocholine family.///The organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3.///An organic chloride salt comprising a choline phosphate cation and chloride anion.","C5H15NO4P+","HMDB01565","http://www.hmdb.ca/metabolites/HMDB01565",null,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",null,"C00588","http://www.genome.jp/dbget-bin/www_bget?C00588",null,null,"PHOSPHORYL-CHOLINE",184.07332101,"phosphocholine","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",0,1,1,1014,"http://pubchem.ncbi.nlm.nih.gov/compound/1014","chebi///msmls///wikidata///metacyc///hmdb","phosphocholine///choline phosphate///PHOSPHORYLCHOLINE///O-Phosphocholine///phosphoryl-choline///CHOP///CHEBI:18132///N-Trimethyl-2-aminoethylphosphonate///Trimethyl(2-(phosphonooxy)ethyl)ammonium///N,N,N-trimethyl-2-(phosphonooxy)ethanaminium///107-73-3///n,n,n-trim |thyl-2-(phosphonooxy) |thanaminium///AC1L1AJH///Epitope ID:115009///SCHEMBL8012///AC1Q29R5///CHEMBL1235161///CTK1B6465///HMDB01565///YHHSONZFOIEMCP-UHFFFAOYSA-O///ZINC1532692///AR-1K0875///trimethyl(2-phosphonooxyethyl)azanium///DB03945///OR046359///[2-(trimethylazaniumyl)ethoxy]phosphonic acid///1661-EP2270113A1///1661-EP2272935A1///1661-EP2277565A2///1661-EP2277566A2///1661-EP2277567A1///1661-EP2277568A2///1661-EP2277569A2///1661-EP2277570A2///1661-EP2280006A1///1661-EP2280008A2///1661-EP2281813A1///1661-EP2284148A1///1661-EP2284157A1///1661-EP2292280A1///1661-EP2295399A2///1661-EP2302015A1///1661-EP2305627A1///1661-EP2305672A1///1661-EP2371813A1///C00588///140506-EP2277565A2///140506-EP2277566A2///140506-EP2277567A1///140506-EP2277568A2",null,147317,"CHEBI:295975///CHEBI:61040///CHEBI:18132","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:295975///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61040///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18132","The phosphate of choline; and the parent compound of the phosphocholine family.///The organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3.///An organic chloride salt comprising a choline phosphate cation and chloride anion.","C5H15NO4P+","HMDB01565","http://www.hmdb.ca/metabolites/HMDB01565",null,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",null,"C00588","http://www.genome.jp/dbget-bin/www_bget?C00588",null,null,"PHOSPHORYL-CHOLINE",184.07332101,"phosphocholine","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",0,1,1,1014,"http://pubchem.ncbi.nlm.nih.gov/compound/1014","chebi///msmls///wikidata///metacyc///hmdb","phosphocholine///choline phosphate///PHOSPHORYLCHOLINE///O-Phosphocholine///phosphoryl-choline///CHOP///CHEBI:18132///N-Trimethyl-2-aminoethylphosphonate///Trimethyl(2-(phosphonooxy)ethyl)ammonium///N,N,N-trimethyl-2-(phosphonooxy)ethanaminium///107-73-3///n,n,n-trim |thyl-2-(phosphonooxy) |thanaminium///AC1L1AJH///Epitope ID:115009///SCHEMBL8012///AC1Q29R5///CHEMBL1235161///CTK1B6465///HMDB01565///YHHSONZFOIEMCP-UHFFFAOYSA-O///ZINC1532692///AR-1K0875///trimethyl(2-phosphonooxyethyl)azanium///DB03945///OR046359///[2-(trimethylazaniumyl)ethoxy]phosphonic acid///1661-EP2270113A1///1661-EP2272935A1///1661-EP2277565A2///1661-EP2277566A2///1661-EP2277567A1///1661-EP2277568A2///1661-EP2277569A2///1661-EP2277570A2///1661-EP2280006A1///1661-EP2280008A2///1661-EP2281813A1///1661-EP2284148A1///1661-EP2284157A1///1661-EP2292280A1///1661-EP2295399A2///1661-EP2302015A1///1661-EP2305627A1///1661-EP2305672A1///1661-EP2371813A1///C00588///140506-EP2277565A2///140506-EP2277566A2///140506-EP2277567A1///140506-EP2277568A2",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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the 3-position.","C10H8N4",{"$nulls":3},"InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N",{"$nulls":6},184.074896256,"3-Methyltriazolophthalazine","InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N","InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N",0,1,0,97339,"http://pubchem.ncbi.nlm.nih.gov/compound/97339","chebi","3-Methyltriazolophthalazine///3-methyl-s-triazolo[3,4-a]phthalazine///3-METHYL-1,2,4-TRIAZOLO[3,4-A]PHTHALAZINE///3-methyl[1,2,4]triazolo[3,4-a]phthalazine///UNII-03760VRH6P///20062-41-3///CHEBI:60480///NSC 116346///3-methyl-[1,2,4]triazolo[3,4-a]phthalazine///3-Methyl-s-triazolo(3,4-a)phthalazine///AC1Q4YDE///Epitope ID:137350///AC1L3YB3///S-Triazolo[3, 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3-position.","C10H8N4",{"$nulls":3},"InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N",{"$nulls":6},184.074896256,"3-Methyltriazolophthalazine","InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N","InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3","HAADZFBBHXCGLW-UHFFFAOYSA-N",0,1,0,97339,"http://pubchem.ncbi.nlm.nih.gov/compound/97339","chebi","3-Methyltriazolophthalazine///3-methyl-s-triazolo[3,4-a]phthalazine///3-METHYL-1,2,4-TRIAZOLO[3,4-A]PHTHALAZINE///3-methyl[1,2,4]triazolo[3,4-a]phthalazine///UNII-03760VRH6P///20062-41-3///CHEBI:60480///NSC 116346///3-methyl-[1,2,4]triazolo[3,4-a]phthalazine///3-Methyl-s-triazolo(3,4-a)phthalazine///AC1Q4YDE///Epitope ID:137350///AC1L3YB3///S-Triazolo[3, 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0.00054857990946]",0.000897862169826,"BUXVIXBGMQXWGT-UHFFFAOYSA-N",12493,"CHEBI:82331","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82331",null,"C10H8N4","HMDB29748","http://www.hmdb.ca/metabolites/HMDB29748",null,"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N",null,"C19245","http://www.genome.jp/dbget-bin/www_bget?C19245",{"$nulls":3},184.074896256,"Glu-P-2","InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N","InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N",0,1,0,49970,"http://pubchem.ncbi.nlm.nih.gov/compound/49970","chebi///hmdb","Glu-P-2///2-Aminodipyrido[1,2-a:3',2'-d]imidazole///CCRIS 28///67730-10-3///imidazo[1,2-a:5,4-b']dipyridin-2-amine///BRN 0644912///2-Aminodipyridol(1,2-a:3',2'-d)imidazole///Dipyrido(1,2-a:3',2'-d)imidazol-2-amine///Dipyrido[1,2-a:3',2'-d]imidazol-2-amine///2-Amino-dipyrido(1,2-a:3',2'-d)-imidazole///Dipyrido(1,2-a:3',2'-d)imidazole, 2-amino-///2-AMINODIPYRIDO(1,2-A:3',2'-D)IMIDAZOLE///pyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine///1,3,8-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-2(7),3,5,8,10,12-HEXAEN-4-AMINE///AC1L2MPR///UNII-N79505HO3L///SCHEMBL3341910///CHEBI:82331///CTK2F3728///N79505HO3L///ZINC19850177///AKOS006227666///LS-7415///HE001953///PL066615///FT-0661778///C19245///1,3,8-triazatricyclo[7.4.0.0;{2,7}]trideca-2,4,6,8,10,12-hexaen-4-amine",null,12493,"CHEBI:82331","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82331",null,"C10H8N4","HMDB29748","http://www.hmdb.ca/metabolites/HMDB29748",null,"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N",null,"C19245","http://www.genome.jp/dbget-bin/www_bget?C19245",{"$nulls":3},184.074896256,"Glu-P-2","InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N","InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)","BUXVIXBGMQXWGT-UHFFFAOYSA-N",0,1,0,49970,"http://pubchem.ncbi.nlm.nih.gov/compound/49970","chebi///hmdb","Glu-P-2///2-Aminodipyrido[1,2-a:3',2'-d]imidazole///CCRIS 28///67730-10-3///imidazo[1,2-a:5,4-b']dipyridin-2-amine///BRN 0644912///2-Aminodipyridol(1,2-a:3',2'-d)imidazole///Dipyrido(1,2-a:3',2'-d)imidazol-2-amine///Dipyrido[1,2-a:3',2'-d]imidazol-2-amine///2-Amino-dipyrido(1,2-a:3',2'-d)-imidazole///Dipyrido(1,2-a:3',2'-d)imidazole, 2-amino-///2-AMINODIPYRIDO(1,2-A:3',2'-D)IMIDAZOLE///pyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine///1,3,8-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-2(7),3,5,8,10,12-HEXAEN-4-AMINE///AC1L2MPR///UNII-N79505HO3L///SCHEMBL3341910///CHEBI:82331///CTK2F3728///N79505HO3L///ZINC19850177///AKOS006227666///LS-7415///HE001953///PL066615///FT-0661778///C19245///1,3,8-triazatricyclo[7.4.0.0;{2,7}]trideca-2,4,6,8,10,12-hexaen-4-amine",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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1,2-dithiolan-3-yl group at the 5-position.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",null,"C00725","http://www.genome.jp/dbget-bin/www_bget?C00725",{"$nulls":3},206.043521688,"dl-Thioctic acid","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",0,1,0,864,"http://pubchem.ncbi.nlm.nih.gov/compound/864","chebi///wikidata","dl-Thioctic acid///thioctic acid///alpha-Lipoic acid///1077-28-7///5-(1,2-Dithiolan-3-yl)pentanoic acid///lipoic acid///1,2-dithiolane-3-pentanoic acid///DL-alpha-Lipoic acid///6,8-Thioctic acid///6-Thioctic acid///Biletan///DL-6,8-Thioctic acid///Thioctacid///Rac-lipoate///DL-6-Thioctic acid///1,2-Dithiolane-3-valeric acid///alpha Lipoic Acid///6,8-Dithiooctanoic acid///6,8-Thiotic acid///Thioctansaeure///Liposan///Lipothion///5-(1,2-Dithiolan-3-yl)valeric acid///5-(Dithiolan-3-yl)valeric acid///liponic acid///Thioctic acid dl-form///dl-Lipoic acid///alpha-Liponsaeure///6-Thiotic acid///DL-.alpha.-Lipoic acid///5-(dithiolan-3-yl)pentanoic acid///Thioctsaeure///Thioktsaeure///Tioctidasi///Tioctacid///Acetate-replacing factor///Thiooctic acid///(+/-)-1,2-Dithiolane-3-pentanoic acid///DL-1,2-Dithiolane 3-valeric acid///(RS)-Lipoic acid///.alpha.-Liponic acid///CHEBI:16494///()-alpha-Lipoic acid///C8H14O2S2///62-46-4///DL-1,2-Dithiolane-3-valeric acid///Lip(S2)///(.+-.)-Lipoic acid///NSC 90788///NSC 628502///(RS)-.alpha.-Lipoic acid///(+-)-1,2-Dithiolane-3-pentanoic acid///5-[3-(1,2-dithiolanyl)]pentanoic acid///Thioctsan///CHEMBL33864///alphalipoic acid///(.+-.)-.alpha.-Lipoic acid///AGBQKNBQESQNJD-UHFFFAOYSA-N///alpha-liponic acid///1,2-DITHIOLANE-3-VALERIC ACID, (+-)-///NSC90788///DL-1,2-Dithiolan-3-valeriansaeure///EINECS 214-071-2///MFCD00005474///()-1,2-Dithiolane-3-pentanoic acid///BRN 0081853///Thioctic acid (JAN)///Thioctic acid [JAN]///NCGC00016032-06///DL-1,2-Dithiolan-3-valeriansaeure [German]///DSSTox_CID_5508///DSSTox_RID_77816///DSSTox_GSID_25508///Thioctidase///Thiogamma///1,2-Dithiolane-3-pentanoic acid, (+-)- (9CI)///Protogen A///L-Thioctic acid///Thiooctanoic acid///biomolipon///duralipon///AlphaLipogamma///biomo lipon///espa lipon///espa-lipon///Alpha Lipogamma///Alpha-Lipogamma///Pleomix Alpha///Thioctacide T///Verla Lipon///AlphaLipon Stada///.alpha.-Lipoic acid///Alpha Lippon AL///Alpha Lipon Stada///Alpha-Lipon Stada///SMR000058198///CAS-1077-28-7///Pyruvate oxidation factor///alpha Liponsaure von ct///Lipoicacid///Berlition///Tioctidasi acetate replacing factor///DL-6,8-DITHIOOCTANOIC ACID///DL-Thiocticacid///D,L-Lipoic acid///Thiotomin (TN)///Lipoic acid, alpha///D,L-Thioctic acid///lipoic acid (LA)///( )-a-Lipoic acid///LIPOIC-ACID///Thioktsaeure [German]///PubChem14559///Spectrum_001618///5-(1,2-dithiolan-3-yl)-pentanoate///Thioctic acid, dl-form///R(+)Alpha Lipoic Acid///Spectrum2_001605///Spectrum3_001188///Spectrum4_000217///Spectrum5_001298///cid_864///(.+-.)-Thioctic acid///ACMC-209ug2///bmse000542///Epitope ID:150922///(.+/-.)-Lipoic acid///alpha-Liponsaeure [German]///AC1Q5W3Z///ACMC-1BU44///SCHEMBL51065///BSPBio_002835///KBioGR_000853///KBioSS_002098///MLS000069736///MLS001332379///MLS001332380///MLS002153365///DivK1c_000912///SPECTRUM1503941///T1395_SIGMA///T5625_SIGMA///(R)-(+)- a-Lipoic acid///SPBio_001609///AC1L1A75///T5625_SIAL///5-(3-dithiolanyl)pentanoic acid///62320_FLUKA///62320_SIGMA///BDBM10515///C8H13O2S2///CTK8G6693///HMS502N14///KBio1_000912///KBio2_002098///KBio2_004666///KBio2_007234///KBio3_002335///NINDS_000912///BB_NC-1525///HMS1922M22///HMS3649H08///Pharmakon1600-01503941///HY-N0492///EINECS 200-534-6///Tox21_110285///Tox21_201808///Tox21_303092///AR-1H0474///BBL013878///CCG-39063///dl-1,2-Dithiolane-3-pentanoic acid///LS-448///NSC-90788///NSC628502///NSC758651///SBB003484///STK801969///AKOS000121582///AKOS016339634///Tox21_110285_1///AM84329///AN-6965///CS-4370///CS11282///DB00166///EBD2203019///KS-1322///LS40210///MCULE-1034910084///NSC-758651///RP26250///TRA0030345///( )-1,2-Dithiolane-3-pentanoic acid///BRN 0122410///IDI1_000912///NCGC00016032-02///NCGC00016032-03///NCGC00016032-04///NCGC00016032-05///NCGC00016032-07///NCGC00016032-08///NCGC00016032-09///NCGC00016032-11///NCGC00090872-01///NCGC00090872-02///NCGC00090872-03///NCGC00090872-04///NCGC00090872-05///NCGC00256970-01///NCGC00259357-01///AC-14542///AK-72974///AN-41842///BR-72974///HE002655///KB-50374///LP060994///LS-63315///NCI60_042014///O217///SC-12524///SC-16262///ST073359///1,2-Dithiolane-3-pentanoic acid, (+-)-///5-(1,2-Dithiolan-3-yl)pentanoic acid #///AB0010770///TR-001856///1,2-Dithiolane-3-valeric acid, (.+-.)-///FT-0622068///FT-0625429///FT-0658236///FT-0670812///L0058///ST24032861///1,2-Dithiolane-3-pentanoic acid, (.+-.)-///1,2-Dithiolane-3-valeric acid, (.+/-.)-///1,2-Dithiolane-3-pentanoic acid, (.+/-.)-///3049-EP2316827A1///C00725///D00086///J10446///M-5249///5-19-07-00237 (Beilstein Handbook Reference)///I09-0884///T5225158///F2191-0208///27779-68-6",null,2203,"CHEBI:16494///CHEBI:30313","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16494///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30313","A thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3.///A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",null,"C00725","http://www.genome.jp/dbget-bin/www_bget?C00725",{"$nulls":3},206.043521688,"dl-Thioctic acid","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",0,1,0,864,"http://pubchem.ncbi.nlm.nih.gov/compound/864","chebi///wikidata","dl-Thioctic acid///thioctic acid///alpha-Lipoic acid///1077-28-7///5-(1,2-Dithiolan-3-yl)pentanoic acid///lipoic acid///1,2-dithiolane-3-pentanoic acid///DL-alpha-Lipoic acid///6,8-Thioctic acid///6-Thioctic acid///Biletan///DL-6,8-Thioctic acid///Thioctacid///Rac-lipoate///DL-6-Thioctic acid///1,2-Dithiolane-3-valeric acid///alpha Lipoic Acid///6,8-Dithiooctanoic acid///6,8-Thiotic acid///Thioctansaeure///Liposan///Lipothion///5-(1,2-Dithiolan-3-yl)valeric acid///5-(Dithiolan-3-yl)valeric acid///liponic acid///Thioctic acid dl-form///dl-Lipoic acid///alpha-Liponsaeure///6-Thiotic acid///DL-.alpha.-Lipoic acid///5-(dithiolan-3-yl)pentanoic acid///Thioctsaeure///Thioktsaeure///Tioctidasi///Tioctacid///Acetate-replacing factor///Thiooctic acid///(+/-)-1,2-Dithiolane-3-pentanoic acid///DL-1,2-Dithiolane 3-valeric acid///(RS)-Lipoic acid///.alpha.-Liponic acid///CHEBI:16494///()-alpha-Lipoic acid///C8H14O2S2///62-46-4///DL-1,2-Dithiolane-3-valeric acid///Lip(S2)///(.+-.)-Lipoic acid///NSC 90788///NSC 628502///(RS)-.alpha.-Lipoic acid///(+-)-1,2-Dithiolane-3-pentanoic acid///5-[3-(1,2-dithiolanyl)]pentanoic acid///Thioctsan///CHEMBL33864///alphalipoic acid///(.+-.)-.alpha.-Lipoic acid///AGBQKNBQESQNJD-UHFFFAOYSA-N///alpha-liponic acid///1,2-DITHIOLANE-3-VALERIC ACID, (+-)-///NSC90788///DL-1,2-Dithiolan-3-valeriansaeure///EINECS 214-071-2///MFCD00005474///()-1,2-Dithiolane-3-pentanoic acid///BRN 0081853///Thioctic acid (JAN)///Thioctic acid [JAN]///NCGC00016032-06///DL-1,2-Dithiolan-3-valeriansaeure [German]///DSSTox_CID_5508///DSSTox_RID_77816///DSSTox_GSID_25508///Thioctidase///Thiogamma///1,2-Dithiolane-3-pentanoic acid, (+-)- (9CI)///Protogen A///L-Thioctic acid///Thiooctanoic acid///biomolipon///duralipon///AlphaLipogamma///biomo lipon///espa lipon///espa-lipon///Alpha Lipogamma///Alpha-Lipogamma///Pleomix Alpha///Thioctacide T///Verla Lipon///AlphaLipon Stada///.alpha.-Lipoic acid///Alpha Lippon AL///Alpha Lipon Stada///Alpha-Lipon Stada///SMR000058198///CAS-1077-28-7///Pyruvate oxidation factor///alpha Liponsaure von ct///Lipoicacid///Berlition///Tioctidasi acetate replacing factor///DL-6,8-DITHIOOCTANOIC ACID///DL-Thiocticacid///D,L-Lipoic acid///Thiotomin (TN)///Lipoic acid, alpha///D,L-Thioctic acid///lipoic acid (LA)///( )-a-Lipoic acid///LIPOIC-ACID///Thioktsaeure [German]///PubChem14559///Spectrum_001618///5-(1,2-dithiolan-3-yl)-pentanoate///Thioctic acid, dl-form///R(+)Alpha Lipoic Acid///Spectrum2_001605///Spectrum3_001188///Spectrum4_000217///Spectrum5_001298///cid_864///(.+-.)-Thioctic acid///ACMC-209ug2///bmse000542///Epitope ID:150922///(.+/-.)-Lipoic acid///alpha-Liponsaeure [German]///AC1Q5W3Z///ACMC-1BU44///SCHEMBL51065///BSPBio_002835///KBioGR_000853///KBioSS_002098///MLS000069736///MLS001332379///MLS001332380///MLS002153365///DivK1c_000912///SPECTRUM1503941///T1395_SIGMA///T5625_SIGMA///(R)-(+)- a-Lipoic acid///SPBio_001609///AC1L1A75///T5625_SIAL///5-(3-dithiolanyl)pentanoic acid///62320_FLUKA///62320_SIGMA///BDBM10515///C8H13O2S2///CTK8G6693///HMS502N14///KBio1_000912///KBio2_002098///KBio2_004666///KBio2_007234///KBio3_002335///NINDS_000912///BB_NC-1525///HMS1922M22///HMS3649H08///Pharmakon1600-01503941///HY-N0492///EINECS 200-534-6///Tox21_110285///Tox21_201808///Tox21_303092///AR-1H0474///BBL013878///CCG-39063///dl-1,2-Dithiolane-3-pentanoic acid///LS-448///NSC-90788///NSC628502///NSC758651///SBB003484///STK801969///AKOS000121582///AKOS016339634///Tox21_110285_1///AM84329///AN-6965///CS-4370///CS11282///DB00166///EBD2203019///KS-1322///LS40210///MCULE-1034910084///NSC-758651///RP26250///TRA0030345///( )-1,2-Dithiolane-3-pentanoic acid///BRN 0122410///IDI1_000912///NCGC00016032-02///NCGC00016032-03///NCGC00016032-04///NCGC00016032-05///NCGC00016032-07///NCGC00016032-08///NCGC00016032-09///NCGC00016032-11///NCGC00090872-01///NCGC00090872-02///NCGC00090872-03///NCGC00090872-04///NCGC00090872-05///NCGC00256970-01///NCGC00259357-01///AC-14542///AK-72974///AN-41842///BR-72974///HE002655///KB-50374///LP060994///LS-63315///NCI60_042014///O217///SC-12524///SC-16262///ST073359///1,2-Dithiolane-3-pentanoic acid, (+-)-///5-(1,2-Dithiolan-3-yl)pentanoic acid #///AB0010770///TR-001856///1,2-Dithiolane-3-valeric acid, (.+-.)-///FT-0622068///FT-0625429///FT-0658236///FT-0670812///L0058///ST24032861///1,2-Dithiolane-3-pentanoic acid, (.+-.)-///1,2-Dithiolane-3-valeric acid, (.+/-.)-///1,2-Dithiolane-3-pentanoic acid, (.+/-.)-///3049-EP2316827A1///C00725///D00086///J10446///M-5249///5-19-07-00237 (Beilstein Handbook Reference)///I09-0884///T5225158///F2191-0208///27779-68-6",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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Not found in nature, it may exert detrimental effects on biosystems.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",{"$nulls":6},206.043521688,"1077-27-6","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",0,1,0,445125,"http://pubchem.ncbi.nlm.nih.gov/compound/445125","chebi","1077-27-6///(S)-5-(1,2-Dithiolan-3-yl)pentanoic acid///(S)-lipoic acid///5-[(3S)-dithiolan-3-yl]pentanoic acid///S-LA///L-6-thioctic acid///L-6,8-thioctic acid///(S)-alpha-Lipoic Acid///lipoic acid///CHEBI:43796///5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid///L-1,2-dithiolane 3-valeric acid///Thiogamma///Lipoec///Tiobec///L-Thioctic acid///Byodinoral 300///R-(+)-Thioctic acid///SLA///S-Lipoate///62-46-4///(S)-Thioctic Acid///(S)-a-lipoic acid///Thioctic acid l-form///(-)-Thioctic Acid///PubChem6068///AC1L9HGU///Lopac-T-5625///(S)-(-)-lipoic acid///UNII-J2Y905FQ57///(R)-(+)-|A-Lipoic Acid///(S)-(-)-|A-Lipoic Acid///SCHEMBL2128472///CHEMBL1234071///CTK0H9520///AGBQKNBQESQNJD-ZETCQYMHSA-N///J2Y905FQ57///ZINC1532729///ANW-44890///AKOS016842424///AN-7040///5-[(3S)-3-dithiolanyl]pentanoic acid///(3S)-1,2-Dithiolane-3-pentanoic Acid///NCGC00016032-01///1,2-Dithiolane-3-pentanoic acid, (S)-///1,2-Dithiolane-3-pentanoicacid, (3S)-///AJ-26805///AK-72935///BR-72935///HE044675///KB-05524///1,2-Dithiolane-3-pentanoic acid, (3S)-///KB-196423///ST2402837///TC-133635///L0208///A801750///3B1-000338///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-ZETCQYMHSA-N",null,2127,"CHEBI:43796","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43796","The (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",{"$nulls":6},206.043521688,"1077-27-6","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","AGBQKNBQESQNJD-ZETCQYMHSA-N",0,1,0,445125,"http://pubchem.ncbi.nlm.nih.gov/compound/445125","chebi","1077-27-6///(S)-5-(1,2-Dithiolan-3-yl)pentanoic acid///(S)-lipoic acid///5-[(3S)-dithiolan-3-yl]pentanoic acid///S-LA///L-6-thioctic acid///L-6,8-thioctic acid///(S)-alpha-Lipoic Acid///lipoic acid///CHEBI:43796///5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid///L-1,2-dithiolane 3-valeric acid///Thiogamma///Lipoec///Tiobec///L-Thioctic acid///Byodinoral 300///R-(+)-Thioctic acid///SLA///S-Lipoate///62-46-4///(S)-Thioctic Acid///(S)-a-lipoic acid///Thioctic acid l-form///(-)-Thioctic Acid///PubChem6068///AC1L9HGU///Lopac-T-5625///(S)-(-)-lipoic acid///UNII-J2Y905FQ57///(R)-(+)-|A-Lipoic Acid///(S)-(-)-|A-Lipoic Acid///SCHEMBL2128472///CHEMBL1234071///CTK0H9520///AGBQKNBQESQNJD-ZETCQYMHSA-N///J2Y905FQ57///ZINC1532729///ANW-44890///AKOS016842424///AN-7040///5-[(3S)-3-dithiolanyl]pentanoic acid///(3S)-1,2-Dithiolane-3-pentanoic Acid///NCGC00016032-01///1,2-Dithiolane-3-pentanoic acid, (S)-///1,2-Dithiolane-3-pentanoicacid, (3S)-///AJ-26805///AK-72935///BR-72935///HE044675///KB-05524///1,2-Dithiolane-3-pentanoic acid, (3S)-///KB-196423///ST2402837///TC-133635///L0208///A801750///3B1-000338///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-ZETCQYMHSA-N",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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A vitamin-like, C8 thia fatty acid with anti-oxidant properties.","C8H14O2S2","HMDB01451///HMDB14312","http://www.hmdb.ca/metabolites/HMDB01451///http://www.hmdb.ca/metabolites/HMDB14312",null,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",null,"C00725\nC16241///C16241///C00725","http://www.genome.jp/dbget-bin/www_bget?C00725\nC16241///http://www.genome.jp/dbget-bin/www_bget?C16241///http://www.genome.jp/dbget-bin/www_bget?C00725","LMFA01130001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130001","LIPOIC-ACID",206.043521688,"1200-22-2","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",0,1,0,6112,"http://pubchem.ncbi.nlm.nih.gov/compound/6112","chebi///lipidmaps///metacyc///hmdb","1200-22-2///lipoic acid///(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid///R-(+)-alpha-Lipoic acid///(+)-alpha-Lipoic acid///lipoate///Heparlipon///R-Lipoic acid///(R)-lipoic acid///(R)-(+)-1,2-Dithiolane-3-pentanoic acid///1,2-Dithiolane-3R-pentanoic acid///Thioctic acid d-form///(R)-1,2-Dithiolane-3-pentanoic acid///Tioctic Acid///(R)-(+)-lipoic acid///R-Lipoate///(R)-1,2-Dithiolane-3-valeric Acid///5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid///(R)-Thioctic Acid///R-alpha-Lipoic acid///5-[(3R)-dithiolan-3-yl]pentanoic acid///R-(+)-Lipoic acid///(R)-(+)-Lipoate///(R)-6,8-thioctic acid///(+/-)-alpha-Lipoic acid///Thioctsan///CHEMBL134342///CHEBI:30314///dl-Thioctate///(+)-1,2-Dithiolane-3-valeric Acid///(3R)-1,2-Dithiolane-3-pentanoic Acid///R-(+)-1,2-Dithiolane-3-pentanoic acid///6,8-thioctate///62-46-4///Thioctidase///Thiogamma///Lipoec///Tiobec///Protogen A///Thiooctanoic acid///alpha-liponic acid///Byodinoral 300///liponate///thioctate///.alpha.-Lipoic acid///6-thioctate///6-thiotate///R-(+)-Thioctic acid///Pyruvate oxidation factor///6,8-thiotate///Thiooctanoate///Tioctidasi acetate replacing factor///alpha Lipoate///alpha-Liponate///DL-6,8-DITHIOOCTANOIC ACID///dl-Lipoate///Thioctanoic acid///Rac-lipoic acid///D-Thioctic acid///1,2-dithiolane-3-pentanoate///DL-alpha-Lipoate///DL-6-Thioctate///(RS)-Lipoate///(+)-alpha-Lipoate///6,8-Dithiooctanoate///(RS)-alpha-Lipoate///DL-6,8-Thioctate///5-(1,2-dithiolan-3-yl)pentanoate///Thioctic acid, d form///5-[3-(1,2-dithiolanyl)]pentanoate///acetate replacing factor///(R)-alpha-Lipoic acid///(y)-alpha-Lipoic Acid///(?)-alpha-Lipoic Acid///(RS)-alpha-Lipoic acid///AC1L1LTX///DL-6,8-Dithiooctanoate///R-LA///UNII-VLL71EBS9Z///VLL71EBS9Z///SCHEMBL7924///(R)-(+)--Lipoic acid///DL-Thioctic acid > 98%///Lopac0_001129///KSC489O5H///(r)-(+)-alpha-lipoic acid///1,2-Dithiolane-3R-pentanoate///579602_ALDRICH///GTPL4822///STOCK1N-43250///CTK3I9753///HMDB01451///AGBQKNBQESQNJD-SSDOTTSWSA-N///HMS3263B19///(R)-1,2-Dithiolane-3-pentanoate///ACT02368///ZINC1544807///Tox21_501129///ANW-43728///BDBM50106731///CL-007///DNC008121///LMFA01130001///MFCD01631142///(+-)-1,2-Dithiolane-3-pentanoate///(R)-6,8-DITHIOOCTANOIC ACID///AKOS015892879///AB09328///AN-8308///CCG-205204///CS-5076///CS-O-30809///EBD2198043///LP01129///MCULE-3939318333///(+-)-1,2-Dithiolane-3-valeric acid///5-[(3R)-3-dithiolanyl]pentanoic acid///NCGC00094396-01///NCGC00094396-02///NCGC00094396-03///NCGC00094396-04///NCGC00094396-05///NCGC00261814-01///1,2-Dithiolane-3-pentanoic acid, (R)-///AC-11124///AJ-26871///AK-68233///BR-68233///H452///HE044674///HE300921///HY-18733///KB-02702///AB0008544///AB1009443///TL8004155///TR-003330///EU-0101129///L0207///ST24026437///delta-[3-(1,2-dithiacyclopentyl)]pentanoate///C16241///M-2153///T 5625///delta-[3-(1,2-dithiacyclopentyl)]pentanoic acid///A804416///I04-0855///Q-201824///(R)-(+)-5-(1,2-DITHIOLAN-3-YL)PENTANOIC ACID///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-SSDOTTSWSA-N///1,2-Dithiolane-3-pentanoic acid; 5-(1,2-Dithiolan-3-yl)valeric acid",null,2131,"CHEBI:83088///CHEBI:30314","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83088///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30314","A lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.///The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties.","C8H14O2S2","HMDB01451///HMDB14312","http://www.hmdb.ca/metabolites/HMDB01451///http://www.hmdb.ca/metabolites/HMDB14312",null,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",null,"C00725\nC16241///C16241///C00725","http://www.genome.jp/dbget-bin/www_bget?C00725\nC16241///http://www.genome.jp/dbget-bin/www_bget?C16241///http://www.genome.jp/dbget-bin/www_bget?C00725","LMFA01130001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130001","LIPOIC-ACID",206.043521688,"1200-22-2","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","AGBQKNBQESQNJD-SSDOTTSWSA-N",0,1,0,6112,"http://pubchem.ncbi.nlm.nih.gov/compound/6112","chebi///lipidmaps///metacyc///hmdb","1200-22-2///lipoic acid///(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid///R-(+)-alpha-Lipoic acid///(+)-alpha-Lipoic acid///lipoate///Heparlipon///R-Lipoic acid///(R)-lipoic acid///(R)-(+)-1,2-Dithiolane-3-pentanoic acid///1,2-Dithiolane-3R-pentanoic acid///Thioctic acid d-form///(R)-1,2-Dithiolane-3-pentanoic acid///Tioctic Acid///(R)-(+)-lipoic acid///R-Lipoate///(R)-1,2-Dithiolane-3-valeric Acid///5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid///(R)-Thioctic Acid///R-alpha-Lipoic acid///5-[(3R)-dithiolan-3-yl]pentanoic acid///R-(+)-Lipoic acid///(R)-(+)-Lipoate///(R)-6,8-thioctic acid///(+/-)-alpha-Lipoic acid///Thioctsan///CHEMBL134342///CHEBI:30314///dl-Thioctate///(+)-1,2-Dithiolane-3-valeric Acid///(3R)-1,2-Dithiolane-3-pentanoic Acid///R-(+)-1,2-Dithiolane-3-pentanoic acid///6,8-thioctate///62-46-4///Thioctidase///Thiogamma///Lipoec///Tiobec///Protogen A///Thiooctanoic acid///alpha-liponic acid///Byodinoral 300///liponate///thioctate///.alpha.-Lipoic acid///6-thioctate///6-thiotate///R-(+)-Thioctic acid///Pyruvate oxidation factor///6,8-thiotate///Thiooctanoate///Tioctidasi acetate replacing factor///alpha Lipoate///alpha-Liponate///DL-6,8-DITHIOOCTANOIC ACID///dl-Lipoate///Thioctanoic acid///Rac-lipoic acid///D-Thioctic acid///1,2-dithiolane-3-pentanoate///DL-alpha-Lipoate///DL-6-Thioctate///(RS)-Lipoate///(+)-alpha-Lipoate///6,8-Dithiooctanoate///(RS)-alpha-Lipoate///DL-6,8-Thioctate///5-(1,2-dithiolan-3-yl)pentanoate///Thioctic acid, d form///5-[3-(1,2-dithiolanyl)]pentanoate///acetate replacing factor///(R)-alpha-Lipoic acid///(y)-alpha-Lipoic Acid///(?)-alpha-Lipoic Acid///(RS)-alpha-Lipoic acid///AC1L1LTX///DL-6,8-Dithiooctanoate///R-LA///UNII-VLL71EBS9Z///VLL71EBS9Z///SCHEMBL7924///(R)-(+)--Lipoic acid///DL-Thioctic acid > 98%///Lopac0_001129///KSC489O5H///(r)-(+)-alpha-lipoic acid///1,2-Dithiolane-3R-pentanoate///579602_ALDRICH///GTPL4822///STOCK1N-43250///CTK3I9753///HMDB01451///AGBQKNBQESQNJD-SSDOTTSWSA-N///HMS3263B19///(R)-1,2-Dithiolane-3-pentanoate///ACT02368///ZINC1544807///Tox21_501129///ANW-43728///BDBM50106731///CL-007///DNC008121///LMFA01130001///MFCD01631142///(+-)-1,2-Dithiolane-3-pentanoate///(R)-6,8-DITHIOOCTANOIC ACID///AKOS015892879///AB09328///AN-8308///CCG-205204///CS-5076///CS-O-30809///EBD2198043///LP01129///MCULE-3939318333///(+-)-1,2-Dithiolane-3-valeric acid///5-[(3R)-3-dithiolanyl]pentanoic acid///NCGC00094396-01///NCGC00094396-02///NCGC00094396-03///NCGC00094396-04///NCGC00094396-05///NCGC00261814-01///1,2-Dithiolane-3-pentanoic acid, (R)-///AC-11124///AJ-26871///AK-68233///BR-68233///H452///HE044674///HE300921///HY-18733///KB-02702///AB0008544///AB1009443///TL8004155///TR-003330///EU-0101129///L0207///ST24026437///delta-[3-(1,2-dithiacyclopentyl)]pentanoate///C16241///M-2153///T 5625///delta-[3-(1,2-dithiacyclopentyl)]pentanoic acid///A804416///I04-0855///Q-201824///(R)-(+)-5-(1,2-DITHIOLAN-3-YL)PENTANOIC ACID///UNII-73Y7P0K73Y component AGBQKNBQESQNJD-SSDOTTSWSA-N///1,2-Dithiolane-3-pentanoic acid; 5-(1,2-Dithiolan-3-yl)valeric acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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0.00054857990946]",0.0021319488251,"KVROPEIAOPWQEV-UHFFFAOYSA-N",64814,{"$nulls":3},"C10H10N2OS","HMDB36187","http://www.hmdb.ca/metabolites/HMDB36187",null,"InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Methyl-6-(furfurylthio)pyrazine","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",0,1,0,101005,"http://pubchem.ncbi.nlm.nih.gov/compound/101005","hmdb","2-Methyl-6-(furfurylthio)pyrazine///FEMA No. 3189///59303-09-2///2-[(2-Furanylmethyl)thio]-6-methylpyrazine///Pyrazine, 2-[(2-furanylmethyl)thio]-6-methyl-///Pyrazine, 2-((2-furanylmethyl)thio)-6-methyl-///AC1L2PWL///AC1Q4XUW///UNII-9N5CX9A9WY///9N5CX9A9WY///Pyrazine,2- thio-6-methyl-///2-furfurylthio-6-methylpyrazine///ZINC6072072///AR-1E3774///2-(2-furanylmethylthio)-6-methylpyrazine///HE044616///HE357480///2-(furan-2-ylmethylthio)-6-methylpyrazine///KB-230730///2-(furan-2-ylmethylsulfanyl)-6-methylpyrazine///2-(furan-2-ylmethylsulfanyl)-6-methyl-pyrazine///2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine///A832976///UNII-7PO56F8CXR component KVROPEIAOPWQEV-UHFFFAOYSA-N",null,64814,{"$nulls":3},"C10H10N2OS","HMDB36187","http://www.hmdb.ca/metabolites/HMDB36187",null,"InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Methyl-6-(furfurylthio)pyrazine","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3","KVROPEIAOPWQEV-UHFFFAOYSA-N",0,1,0,101005,"http://pubchem.ncbi.nlm.nih.gov/compound/101005","hmdb","2-Methyl-6-(furfurylthio)pyrazine///FEMA No. 3189///59303-09-2///2-[(2-Furanylmethyl)thio]-6-methylpyrazine///Pyrazine, 2-[(2-furanylmethyl)thio]-6-methyl-///Pyrazine, 2-((2-furanylmethyl)thio)-6-methyl-///AC1L2PWL///AC1Q4XUW///UNII-9N5CX9A9WY///9N5CX9A9WY///Pyrazine,2- thio-6-methyl-///2-furfurylthio-6-methylpyrazine///ZINC6072072///AR-1E3774///2-(2-furanylmethylthio)-6-methylpyrazine///HE044616///HE357480///2-(furan-2-ylmethylthio)-6-methylpyrazine///KB-230730///2-(furan-2-ylmethylsulfanyl)-6-methylpyrazine///2-(furan-2-ylmethylsulfanyl)-6-methyl-pyrazine///2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine///A832976///UNII-7PO56F8CXR component KVROPEIAOPWQEV-UHFFFAOYSA-N",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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0.00054857990946]",0.0021072422447,"PFRSWMCUERVSAT-UHFFFAOYSA-N",93061,{"$nulls":3},"C10H10N2OS","HMDB32414","http://www.hmdb.ca/metabolites/HMDB32414",null,"InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Furfurylthio-3-methylpyrazine","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",0,1,0,101003,"http://pubchem.ncbi.nlm.nih.gov/compound/101003","hmdb","2-Furfurylthio-3-methylpyrazine///65530-53-2///59303-07-0///2-((Furan-2-ylmethyl)thio)-3-methylpyrazine///FEMA 3189///((2-Furanylmethyl)thio)methylpyrazine///2-Furfuryl thio-3(5/6)methyl pyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl-///(3,5 or 6)-Furfurylthio-2-methylpyrazine///2-Methyl-3(or 5 or 6)-(furfurylthio)pyrazine///2-methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)///Pyrazine, 2-((2-furanylmethyl)thio)-3-methyl-///Pyrazine, 2-[(2-furanylmethyl)thio]-3-methyl-///AC1L2PWF///ACMC-1B4GW///UNII-HNN0V366HI///HNN0V366HI///SCHEMBL891556///CTK3J5045///2-Methyl-3-(furfurylthio)pyrazine///ZINC2516012///EINECS 261-690-9///ANW-33219///ZINC02516012///AKOS015839459///LS-2925///VP40047///AC-16616///AJ-36942///AK-89667///AN-38659///HE002647///HE131163///HE290278///R575///2-(furan-2-ylmethylthio)-3-methylpyrazine///DB-021150///TR-020577///2-(2-furylmethylsulfanyl)-3-methyl-pyrazine///F0222///ST24039006///ST51053995///2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine///M-2155///2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl- (9CI)///I14-1012///Q-100688///PYRAZINE,[(3-FURANYLMETHYL)THIO]METHYL- (9CI)///UNII-7PO56F8CXR component PFRSWMCUERVSAT-UHFFFAOYSA-N",null,93061,{"$nulls":3},"C10H10N2OS","HMDB32414","http://www.hmdb.ca/metabolites/HMDB32414",null,"InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",{"$nulls":6},206.05138394,"2-Furfurylthio-3-methylpyrazine","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N","InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3","PFRSWMCUERVSAT-UHFFFAOYSA-N",0,1,0,101003,"http://pubchem.ncbi.nlm.nih.gov/compound/101003","hmdb","2-Furfurylthio-3-methylpyrazine///65530-53-2///59303-07-0///2-((Furan-2-ylmethyl)thio)-3-methylpyrazine///FEMA 3189///((2-Furanylmethyl)thio)methylpyrazine///2-Furfuryl thio-3(5/6)methyl pyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl-///(3,5 or 6)-Furfurylthio-2-methylpyrazine///2-Methyl-3(or 5 or 6)-(furfurylthio)pyrazine///2-methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)///Pyrazine, 2-((2-furanylmethyl)thio)-3-methyl-///Pyrazine, 2-[(2-furanylmethyl)thio]-3-methyl-///AC1L2PWF///ACMC-1B4GW///UNII-HNN0V366HI///HNN0V366HI///SCHEMBL891556///CTK3J5045///2-Methyl-3-(furfurylthio)pyrazine///ZINC2516012///EINECS 261-690-9///ANW-33219///ZINC02516012///AKOS015839459///LS-2925///VP40047///AC-16616///AJ-36942///AK-89667///AN-38659///HE002647///HE131163///HE290278///R575///2-(furan-2-ylmethylthio)-3-methylpyrazine///DB-021150///TR-020577///2-(2-furylmethylsulfanyl)-3-methyl-pyrazine///F0222///ST24039006///ST51053995///2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine///M-2155///2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine///Pyrazine, ((2-furanylmethyl)thio)methyl- (9CI)///I14-1012///Q-100688///PYRAZINE,[(3-FURANYLMETHYL)THIO]METHYL- (9CI)///UNII-7PO56F8CXR component PFRSWMCUERVSAT-UHFFFAOYSA-N",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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(2,3-DIMETHOXY-5-METHYLHYDROQUINONE)///SCHEMBL1961832///CHEBI:60899///CTK4G5553///DSBZYDDWLLIJJS-UHFFFAOYSA-N///2 3-dimethoxy-5-methylhydroquinone///ZINC2566114///ZINC02566114///AKOS006344440///VZ22287///2,3-Dimethoxy-5-methylbenzohydroquinone///AJ-41235///AK-25744///OR003076///OR147878///OR147879///U759///1,4-Benzenediol,2,3-dimethoxy-5-methyl-///AB0019446///DB-047830///A5609///FT-0634635///ST51052104///2,3-Dimethoxy-5-methyl-1,4-benzohydroquinone///M-2535///I01-6605///3B1-004161",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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0.00054857990946]",0.0121291836973,"ABMPOYCAXJZJJB-RQJHMYQMSA-N",958,{"$nulls":3},"C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/t6-,7+/m1/s1","ABMPOYCAXJZJJB-RQJHMYQMSA-N",{"$nulls":5},"CPD-17512",184.073558864,"3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoate","InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/t6-,7+/m1/s1","ABMPOYCAXJZJJB-RQJHMYQMSA-N",0,1,0,91820424,"http://pubchem.ncbi.nlm.nih.gov/compound/91820424","metacyc","3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoate",null,958,{"$nulls":3},"C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/t6-,7+/m1/s1","ABMPOYCAXJZJJB-RQJHMYQMSA-N",{"$nulls":5},"CPD-17512",184.073558864,"3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoate","InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)","ABMPOYCAXJZJJB-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/t6-,7+/m1/s1","ABMPOYCAXJZJJB-RQJHMYQMSA-N",0,1,0,91820424,"http://pubchem.ncbi.nlm.nih.gov/compound/91820424","metacyc","3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoate",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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acid","InChI=1S/C9H12O4/c10-7(11)3-5-1-2-6-4-13-9(12)8(5)6/h5,9,12H,1-4H2,(H,10,11)","KWBASGHXHPTPGU-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7(11)3-5-1-2-6-4-13-9(12)8(5)6/h5,9,12H,1-4H2,(H,10,11)","KWBASGHXHPTPGU-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","2-Hydroxy-3-oxabicyclo[3.3.0]oct-1(5)-eneacetic acid",null,64929,{"$nulls":3},"C9H12O4","HMDB36072","http://www.hmdb.ca/metabolites/HMDB36072",null,"InChI=1S/C9H12O4/c10-7(11)3-5-1-2-6-4-13-9(12)8(5)6/h5,9,12H,1-4H2,(H,10,11)","KWBASGHXHPTPGU-UHFFFAOYSA-N",{"$nulls":6},184.073558864,"Genipic acid","InChI=1S/C9H12O4/c10-7(11)3-5-1-2-6-4-13-9(12)8(5)6/h5,9,12H,1-4H2,(H,10,11)","KWBASGHXHPTPGU-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7(11)3-5-1-2-6-4-13-9(12)8(5)6/h5,9,12H,1-4H2,(H,10,11)","KWBASGHXHPTPGU-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","2-Hydroxy-3-oxabicyclo[3.3.0]oct-1(5)-eneacetic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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5221.32958984375), (141.43972778320312, 3501.622314453125), (143.98661804199219, 6074.09912109375), (143.99703979492188, 109994.7109375), (146.03639221191406, 21679.224609375), (146.11775207519531, 5622.5400390625), (147.04426574707031, 380724.96875), (147.117431640625, 6027.84326171875), (148.04794311523438, 24538.12890625), (148.07572937011719, 15650.3173828125), (149.02354431152344, 36864.484375), (149.06053161621094, 31141.51171875), (151.07559204101562, 155809.65625), (161.05987548828125, 5898.73388671875), (161.10749816894531, 4494.58251953125), (161.13233947753906, 16800.6875), (162.00726318359375, 7257.2568359375), (163.03927612304688, 16324.208984375), (163.06954956054688, 5634.26220703125), (164.04702758789062, 214939.890625), (165.05401611328125, 8721.1748046875), (165.091552734375, 3937.3310546875), (166.05007934570312, 312037.25), (166.08686828613281, 5890.31884765625), (167.05354309082031, 7819.90234375), (169.08619689941406, 6591.62841796875), (174.03129577636719, 41076.14453125), (175.03932189941406, 217942.21875), (176.04249572753906, 8063.5341796875), (177.054443359375, 30817.611328125), (178.06324768066406, 4500.68115234375), (179.07041931152344, 269188.9375), (180.07536315917969, 6771.98046875), (184.97004699707031, 5658.259765625), (185.60273742675781, 3863.179931640625), (189.05439758300781, 6327.33154296875), (189.16494750976562, 4699.451171875), (192.04197692871094, 117619.234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RKDFGWAXBBGKMR-IONNQARKSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0143416459909,"RKDFGWAXBBGKMR-IONNQARKSA-N",107393,"CHEBI:10472///CHEBI:60089","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10472///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60089","The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",null,"C11588","http://www.genome.jp/dbget-bin/www_bget?C11588",{"$nulls":3},184.073558864,"cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)","RKDFGWAXBBGKMR-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",0,1,0,443290,"http://pubchem.ncbi.nlm.nih.gov/compound/443290","chebi","cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol///AC1L9EDK///C11588///CHEBI:10472///3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate///1alpha,2alpha-Dihydroxy-3,5-cyclohexadiene-3-propanoic acid///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid",null,107393,"CHEBI:10472///CHEBI:60089","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10472///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60089","The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.","C9H12O4",{"$nulls":3},"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",null,"C11588","http://www.genome.jp/dbget-bin/www_bget?C11588",{"$nulls":3},184.073558864,"cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)","RKDFGWAXBBGKMR-UHFFFAOYSA-N","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","RKDFGWAXBBGKMR-IONNQARKSA-N",0,1,0,443290,"http://pubchem.ncbi.nlm.nih.gov/compound/443290","chebi","cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid///cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol///AC1L9EDK///C11588///CHEBI:10472///3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate///1alpha,2alpha-Dihydroxy-3,5-cyclohexadiene-3-propanoic acid///3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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base of lipoic acid; major species at pH 7.3.///A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",null,"C00725","http://www.genome.jp/dbget-bin/www_bget?C00725",{"$nulls":3},206.043521688,"dl-Thioctic acid","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",0,1,0,864,"http://pubchem.ncbi.nlm.nih.gov/compound/864","chebi///wikidata","dl-Thioctic acid///thioctic acid///alpha-Lipoic acid///1077-28-7///5-(1,2-Dithiolan-3-yl)pentanoic acid///lipoic acid///1,2-dithiolane-3-pentanoic acid///DL-alpha-Lipoic acid///6,8-Thioctic acid///6-Thioctic acid///Biletan///DL-6,8-Thioctic acid///Thioctacid///Rac-lipoate///DL-6-Thioctic acid///1,2-Dithiolane-3-valeric acid///alpha Lipoic Acid///6,8-Dithiooctanoic acid///6,8-Thiotic acid///Thioctansaeure///Liposan///Lipothion///5-(1,2-Dithiolan-3-yl)valeric acid///5-(Dithiolan-3-yl)valeric acid///liponic acid///Thioctic acid dl-form///dl-Lipoic acid///alpha-Liponsaeure///6-Thiotic acid///DL-.alpha.-Lipoic acid///5-(dithiolan-3-yl)pentanoic acid///Thioctsaeure///Thioktsaeure///Tioctidasi///Tioctacid///Acetate-replacing factor///Thiooctic acid///(+/-)-1,2-Dithiolane-3-pentanoic acid///DL-1,2-Dithiolane 3-valeric acid///(RS)-Lipoic acid///.alpha.-Liponic acid///CHEBI:16494///()-alpha-Lipoic acid///C8H14O2S2///62-46-4///DL-1,2-Dithiolane-3-valeric acid///Lip(S2)///(.+-.)-Lipoic acid///NSC 90788///NSC 628502///(RS)-.alpha.-Lipoic acid///(+-)-1,2-Dithiolane-3-pentanoic acid///5-[3-(1,2-dithiolanyl)]pentanoic acid///Thioctsan///CHEMBL33864///alphalipoic acid///(.+-.)-.alpha.-Lipoic acid///AGBQKNBQESQNJD-UHFFFAOYSA-N///alpha-liponic acid///1,2-DITHIOLANE-3-VALERIC ACID, (+-)-///NSC90788///DL-1,2-Dithiolan-3-valeriansaeure///EINECS 214-071-2///MFCD00005474///()-1,2-Dithiolane-3-pentanoic acid///BRN 0081853///Thioctic acid (JAN)///Thioctic acid [JAN]///NCGC00016032-06///DL-1,2-Dithiolan-3-valeriansaeure [German]///DSSTox_CID_5508///DSSTox_RID_77816///DSSTox_GSID_25508///Thioctidase///Thiogamma///1,2-Dithiolane-3-pentanoic acid, (+-)- (9CI)///Protogen A///L-Thioctic acid///Thiooctanoic acid///biomolipon///duralipon///AlphaLipogamma///biomo lipon///espa lipon///espa-lipon///Alpha Lipogamma///Alpha-Lipogamma///Pleomix Alpha///Thioctacide T///Verla Lipon///AlphaLipon Stada///.alpha.-Lipoic acid///Alpha Lippon AL///Alpha Lipon Stada///Alpha-Lipon Stada///SMR000058198///CAS-1077-28-7///Pyruvate oxidation factor///alpha Liponsaure von ct///Lipoicacid///Berlition///Tioctidasi acetate replacing factor///DL-6,8-DITHIOOCTANOIC ACID///DL-Thiocticacid///D,L-Lipoic acid///Thiotomin (TN)///Lipoic acid, alpha///D,L-Thioctic acid///lipoic acid (LA)///( )-a-Lipoic acid///LIPOIC-ACID///Thioktsaeure [German]///PubChem14559///Spectrum_001618///5-(1,2-dithiolan-3-yl)-pentanoate///Thioctic acid, dl-form///R(+)Alpha Lipoic Acid///Spectrum2_001605///Spectrum3_001188///Spectrum4_000217///Spectrum5_001298///cid_864///(.+-.)-Thioctic acid///ACMC-209ug2///bmse000542///Epitope ID:150922///(.+/-.)-Lipoic acid///alpha-Liponsaeure [German]///AC1Q5W3Z///ACMC-1BU44///SCHEMBL51065///BSPBio_002835///KBioGR_000853///KBioSS_002098///MLS000069736///MLS001332379///MLS001332380///MLS002153365///DivK1c_000912///SPECTRUM1503941///T1395_SIGMA///T5625_SIGMA///(R)-(+)- a-Lipoic acid///SPBio_001609///AC1L1A75///T5625_SIAL///5-(3-dithiolanyl)pentanoic acid///62320_FLUKA///62320_SIGMA///BDBM10515///C8H13O2S2///CTK8G6693///HMS502N14///KBio1_000912///KBio2_002098///KBio2_004666///KBio2_007234///KBio3_002335///NINDS_000912///BB_NC-1525///HMS1922M22///HMS3649H08///Pharmakon1600-01503941///HY-N0492///EINECS 200-534-6///Tox21_110285///Tox21_201808///Tox21_303092///AR-1H0474///BBL013878///CCG-39063///dl-1,2-Dithiolane-3-pentanoic acid///LS-448///NSC-90788///NSC628502///NSC758651///SBB003484///STK801969///AKOS000121582///AKOS016339634///Tox21_110285_1///AM84329///AN-6965///CS-4370///CS11282///DB00166///EBD2203019///KS-1322///LS40210///MCULE-1034910084///NSC-758651///RP26250///TRA0030345///( )-1,2-Dithiolane-3-pentanoic acid///BRN 0122410///IDI1_000912///NCGC00016032-02///NCGC00016032-03///NCGC00016032-04///NCGC00016032-05///NCGC00016032-07///NCGC00016032-08///NCGC00016032-09///NCGC00016032-11///NCGC00090872-01///NCGC00090872-02///NCGC00090872-03///NCGC00090872-04///NCGC00090872-05///NCGC00256970-01///NCGC00259357-01///AC-14542///AK-72974///AN-41842///BR-72974///HE002655///KB-50374///LP060994///LS-63315///NCI60_042014///O217///SC-12524///SC-16262///ST073359///1,2-Dithiolane-3-pentanoic acid, (+-)-///5-(1,2-Dithiolan-3-yl)pentanoic acid #///AB0010770///TR-001856///1,2-Dithiolane-3-valeric acid, (.+-.)-///FT-0622068///FT-0625429///FT-0658236///FT-0670812///L0058///ST24032861///1,2-Dithiolane-3-pentanoic acid, (.+-.)-///1,2-Dithiolane-3-valeric acid, (.+/-.)-///1,2-Dithiolane-3-pentanoic acid, (.+/-.)-///3049-EP2316827A1///C00725///D00086///J10446///M-5249///5-19-07-00237 (Beilstein Handbook Reference)///I09-0884///T5225158///F2191-0208///27779-68-6",null,2203,"CHEBI:16494///CHEBI:30313","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16494///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30313","A thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3.///A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.","C8H14O2S2",{"$nulls":3},"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",null,"C00725","http://www.genome.jp/dbget-bin/www_bget?C00725",{"$nulls":3},206.043521688,"dl-Thioctic 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acid///Thioctsaeure///Thioktsaeure///Tioctidasi///Tioctacid///Acetate-replacing factor///Thiooctic acid///(+/-)-1,2-Dithiolane-3-pentanoic acid///DL-1,2-Dithiolane 3-valeric acid///(RS)-Lipoic acid///.alpha.-Liponic acid///CHEBI:16494///()-alpha-Lipoic acid///C8H14O2S2///62-46-4///DL-1,2-Dithiolane-3-valeric acid///Lip(S2)///(.+-.)-Lipoic acid///NSC 90788///NSC 628502///(RS)-.alpha.-Lipoic acid///(+-)-1,2-Dithiolane-3-pentanoic acid///5-[3-(1,2-dithiolanyl)]pentanoic acid///Thioctsan///CHEMBL33864///alphalipoic acid///(.+-.)-.alpha.-Lipoic acid///AGBQKNBQESQNJD-UHFFFAOYSA-N///alpha-liponic acid///1,2-DITHIOLANE-3-VALERIC ACID, (+-)-///NSC90788///DL-1,2-Dithiolan-3-valeriansaeure///EINECS 214-071-2///MFCD00005474///()-1,2-Dithiolane-3-pentanoic acid///BRN 0081853///Thioctic acid (JAN)///Thioctic acid [JAN]///NCGC00016032-06///DL-1,2-Dithiolan-3-valeriansaeure [German]///DSSTox_CID_5508///DSSTox_RID_77816///DSSTox_GSID_25508///Thioctidase///Thiogamma///1,2-Dithiolane-3-pentanoic acid, 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0122410///IDI1_000912///NCGC00016032-02///NCGC00016032-03///NCGC00016032-04///NCGC00016032-05///NCGC00016032-07///NCGC00016032-08///NCGC00016032-09///NCGC00016032-11///NCGC00090872-01///NCGC00090872-02///NCGC00090872-03///NCGC00090872-04///NCGC00090872-05///NCGC00256970-01///NCGC00259357-01///AC-14542///AK-72974///AN-41842///BR-72974///HE002655///KB-50374///LP060994///LS-63315///NCI60_042014///O217///SC-12524///SC-16262///ST073359///1,2-Dithiolane-3-pentanoic acid, (+-)-///5-(1,2-Dithiolan-3-yl)pentanoic acid #///AB0010770///TR-001856///1,2-Dithiolane-3-valeric acid, (.+-.)-///FT-0622068///FT-0625429///FT-0658236///FT-0670812///L0058///ST24032861///1,2-Dithiolane-3-pentanoic acid, (.+-.)-///1,2-Dithiolane-3-valeric acid, (.+/-.)-///1,2-Dithiolane-3-pentanoic acid, (.+/-.)-///3049-EP2316827A1///C00725///D00086///J10446///M-5249///5-19-07-00237 (Beilstein Handbook Reference)///I09-0884///T5225158///F2191-0208///27779-68-6",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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1-benzyl-2-chloromethylimidazole.///An imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively.","C11H11ClN2",{"$nulls":3},"InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N",{"$nulls":6},206.061076032,"1-benzyl-2-(chloromethyl)-1H-imidazole","InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N","InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N",0,1,0,736792,"http://pubchem.ncbi.nlm.nih.gov/compound/736792","chebi","1-benzyl-2-(chloromethyl)-1H-imidazole///1h-imidazole, 2-(chloromethyl)-1-(phenylmethyl)-///58610-70-1///AC-907/25005134///2-(chloromethyl)-1-benzylimidazole///ZINC00161482///AC1LEIWR///AC1Q3UAW///AC1Q3U4F///SCHEMBL955143///N-benzyl-2-chloromethylimidazole///1-benzyl-2-chloromethylimidazole///CHEBI:53432///CTK6H6994///1-benzyl-2-chloromethyl-imidazole///VDIVGSUHQVOULM-UHFFFAOYSA-N///ZINC161482///1-benzyl-2-(chloromethyl)imidazole///AR-1C3448///N-benzyl-2-(chloromethyl)-imidazole///SBB014795///STK692717///1-benzyl-2-chloromethyl-1H-imidazole///AKOS002668367///MCULE-9109232905///1-benzyl-1H-imidazol-2-ylmethyl chloride///AJ-15751///AK125614///ZB007593///ST4142141///BB 0219794///Y-1071///1-benzyl-2-(chloromethyl)-1Himidazole hydrochloride",null,126648,"CHEBI:53432///CHEBI:53367","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53432///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53367","The hydrochloride salt of 1-benzyl-2-chloromethylimidazole.///An imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively.","C11H11ClN2",{"$nulls":3},"InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N",{"$nulls":6},206.061076032,"1-benzyl-2-(chloromethyl)-1H-imidazole","InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N","InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2","VDIVGSUHQVOULM-UHFFFAOYSA-N",0,1,0,736792,"http://pubchem.ncbi.nlm.nih.gov/compound/736792","chebi","1-benzyl-2-(chloromethyl)-1H-imidazole///1h-imidazole, 2-(chloromethyl)-1-(phenylmethyl)-///58610-70-1///AC-907/25005134///2-(chloromethyl)-1-benzylimidazole///ZINC00161482///AC1LEIWR///AC1Q3UAW///AC1Q3U4F///SCHEMBL955143///N-benzyl-2-chloromethylimidazole///1-benzyl-2-chloromethylimidazole///CHEBI:53432///CTK6H6994///1-benzyl-2-chloromethyl-imidazole///VDIVGSUHQVOULM-UHFFFAOYSA-N///ZINC161482///1-benzyl-2-(chloromethyl)imidazole///AR-1C3448///N-benzyl-2-(chloromethyl)-imidazole///SBB014795///STK692717///1-benzyl-2-chloromethyl-1H-imidazole///AKOS002668367///MCULE-9109232905///1-benzyl-1H-imidazol-2-ylmethyl chloride///AJ-15751///AK125614///ZB007593///ST4142141///BB 0219794///Y-1071///1-benzyl-2-(chloromethyl)-1Himidazole hydrochloride",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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0.00054857990946]",0.00102042493517,"KFZXVMNBUMVKLN-UHFFFAOYSA-N",60849,{"$nulls":3},"C10H13ClO",{"$nulls":3},"InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N",{"$nulls":6},184.065492716,"Chlorothymol","InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N","InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N",0,1,0,6982,"http://pubchem.ncbi.nlm.nih.gov/compound/6982","wikidata","Chlorothymol///6-Chlorothymol///4-Chloro-2-isopropyl-5-methylphenol///89-68-9///4-Chlorothymol///THYMOL, 6-CHLORO-///Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-///6-chorothymol///4-Chloro-6-isopropyl-3-methylphenol///Caswell No. 216///UNII-LJ25TI0CVT///4-chloro-2-isopropyl-5-methyl-phenol///KFZXVMNBUMVKLN-UHFFFAOYSA-N///4-Chlor-2-isopropyl-5-methylphenol///EINECS 201-930-1///EPA Pesticide Chemical Code 080403///NSC 406261///BRN 2084453///NCGC00159384-02///NCGC00159384-04///4-chloro-5-methyl-2-(propan-2-yl)phenol///AI3-00120///4-Chloro-5-methyl-2-(1-methylethyl)phenol///C10H13ClO///DSSTox_CID_21547///DSSTox_RID_79774///DSSTox_GSID_41547///CAS-89-68-9///4-chloro-5-methyl-2-(methylethyl)phenol///Pioral (TN)///MONOCHLOROTHYMOL///Chlorothymol [NF XII]///AC1L1NQJ///AC1Q1OHM///AC1Q3LRU///LJ25TI0CVT///ACMC-209r2d///BIDD:ER0220///SCHEMBL159122///261416_ALDRICH///Caniprevent [veterinary] (TN)///ZINC1130///CHEMBL1441646///STOCK1S-17521///CTK8B2634///NSC4964///NSC-4964///Tox21_111622///Tox21_300909///ANW-39347///AR-1H1531///NSC406261///SBB061280///STK701337///ZINC00001130///6-iso-propyl-3-methyl-p-chlorophenol///AKOS000120533///Tox21_111622_1///MCULE-1376914978///NE10172///NSC-406261///VZ35395///4-chloro-5-methyl-2-propan-2-ylphenol///NCGC00159384-03///NCGC00159384-05///NCGC00254813-01///AJ-07967///AK129856///AN-24172///OR011366///OR109502///ZB000255///KB-190508///LS-153804///TR-028149///FT-0618272///ST50307712///D07681///4-06-00-03344 (Beilstein Handbook Reference)///4-Chloro-2-isopropyl-5-methylphenol(chlorothymol)///I14-51270///InChI=1/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H",null,60849,{"$nulls":3},"C10H13ClO",{"$nulls":3},"InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N",{"$nulls":6},184.065492716,"Chlorothymol","InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N","InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","KFZXVMNBUMVKLN-UHFFFAOYSA-N",0,1,0,6982,"http://pubchem.ncbi.nlm.nih.gov/compound/6982","wikidata","Chlorothymol///6-Chlorothymol///4-Chloro-2-isopropyl-5-methylphenol///89-68-9///4-Chlorothymol///THYMOL, 6-CHLORO-///Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-///6-chorothymol///4-Chloro-6-isopropyl-3-methylphenol///Caswell No. 216///UNII-LJ25TI0CVT///4-chloro-2-isopropyl-5-methyl-phenol///KFZXVMNBUMVKLN-UHFFFAOYSA-N///4-Chlor-2-isopropyl-5-methylphenol///EINECS 201-930-1///EPA Pesticide Chemical Code 080403///NSC 406261///BRN 2084453///NCGC00159384-02///NCGC00159384-04///4-chloro-5-methyl-2-(propan-2-yl)phenol///AI3-00120///4-Chloro-5-methyl-2-(1-methylethyl)phenol///C10H13ClO///DSSTox_CID_21547///DSSTox_RID_79774///DSSTox_GSID_41547///CAS-89-68-9///4-chloro-5-methyl-2-(methylethyl)phenol///Pioral (TN)///MONOCHLOROTHYMOL///Chlorothymol [NF XII]///AC1L1NQJ///AC1Q1OHM///AC1Q3LRU///LJ25TI0CVT///ACMC-209r2d///BIDD:ER0220///SCHEMBL159122///261416_ALDRICH///Caniprevent [veterinary] (TN)///ZINC1130///CHEMBL1441646///STOCK1S-17521///CTK8B2634///NSC4964///NSC-4964///Tox21_111622///Tox21_300909///ANW-39347///AR-1H1531///NSC406261///SBB061280///STK701337///ZINC00001130///6-iso-propyl-3-methyl-p-chlorophenol///AKOS000120533///Tox21_111622_1///MCULE-1376914978///NE10172///NSC-406261///VZ35395///4-chloro-5-methyl-2-propan-2-ylphenol///NCGC00159384-03///NCGC00159384-05///NCGC00254813-01///AJ-07967///AK129856///AN-24172///OR011366///OR109502///ZB000255///KB-190508///LS-153804///TR-028149///FT-0618272///ST50307712///D07681///4-06-00-03344 (Beilstein Handbook Reference)///4-Chloro-2-isopropyl-5-methylphenol(chlorothymol)///I14-51270///InChI=1/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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0.00054857990946]",2.110207698E-4,"MUCZHBLJLSDCSD-UHFFFAOYSA-N",77289,"CHEBI:17941","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17941",null,"C6H14FO3P","HMDB14815","http://www.hmdb.ca/metabolites/HMDB14815",null,"InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N",null,"C00202","http://www.genome.jp/dbget-bin/www_bget?C00202",null,null,"DIISOPROPYL-FLUOROPHOSPHATE",184.066459158,"diisopropyl fluorophosphate","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N",0,1,0,5936,"http://pubchem.ncbi.nlm.nih.gov/compound/5936","chebi///wikidata///metacyc///hmdb","diisopropyl fluorophosphate///Isoflurophate///Diisopropylfluorophosphate///Fluostigmine///Isofluorphate///Diisopropyl phosphorofluoridate///Floropryl///Neoglaucit///Dyflos///Isoflurophosphate///Diflupyl///55-91-4///Fluorodiisopropyl phosphate///Isopropyl fluophosphate///Diflurophate///Isofluorophate///Diisopropyl fluorophosphonate///Diisopropyl phosphofluoridate///Isopropyl phosphorofluoridate///Diisopropoxyphosphoryl fluoride///Fluorostigmine///Diisopropylphosphorofluoridate///Diisopropylfluorfosfat///DFP///Fluoropryl///Fluropryl///Diisopropylfluorophosphoric acid ester///O,O-Diisopropyl fluorophosphate///PF-3///Rcra waste number P043///Diisopropylphosphofluoridate///DIFP///Isoflurophate [USP]///Phosphorofluoridic acid, bis(1-methylethyl) ester///O,O'-Diisopropyl phosphoryl fluoride///RCRA waste no. P043///Diisopropyl fluoridophosphate///Disiopropyl fluorophosphonate///CHEMBL1025///Floropryl (TN)///UNII-12UHW9R67N///TL 466///Fluophosphoric acid, diisopropyl ester///Di-isopropylphosphorofluoridate///Diisopropylfluorfosfat [Czech]///EA 1152///Isoflurophate (USP)///Phosphorofluoridic acid, diisopropyl ester///CHEBI:17941///bis(propan-2-yl) fluorophosphate",null,77289,"CHEBI:17941","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17941",null,"C6H14FO3P","HMDB14815","http://www.hmdb.ca/metabolites/HMDB14815",null,"InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N",null,"C00202","http://www.genome.jp/dbget-bin/www_bget?C00202",null,null,"DIISOPROPYL-FLUOROPHOSPHATE",184.066459158,"diisopropyl fluorophosphate","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3","MUCZHBLJLSDCSD-UHFFFAOYSA-N",0,1,0,5936,"http://pubchem.ncbi.nlm.nih.gov/compound/5936","chebi///wikidata///metacyc///hmdb","diisopropyl fluorophosphate///Isoflurophate///Diisopropylfluorophosphate///Fluostigmine///Isofluorphate///Diisopropyl phosphorofluoridate///Floropryl///Neoglaucit///Dyflos///Isoflurophosphate///Diflupyl///55-91-4///Fluorodiisopropyl phosphate///Isopropyl fluophosphate///Diflurophate///Isofluorophate///Diisopropyl fluorophosphonate///Diisopropyl phosphofluoridate///Isopropyl phosphorofluoridate///Diisopropoxyphosphoryl fluoride///Fluorostigmine///Diisopropylphosphorofluoridate///Diisopropylfluorfosfat///DFP///Fluoropryl///Fluropryl///Diisopropylfluorophosphoric acid ester///O,O-Diisopropyl fluorophosphate///PF-3///Rcra waste number P043///Diisopropylphosphofluoridate///DIFP///Isoflurophate [USP]///Phosphorofluoridic acid, bis(1-methylethyl) ester///O,O'-Diisopropyl phosphoryl fluoride///RCRA waste no. P043///Diisopropyl fluoridophosphate///Disiopropyl fluorophosphonate///CHEMBL1025///Floropryl (TN)///UNII-12UHW9R67N///TL 466///Fluophosphoric acid, diisopropyl ester///Di-isopropylphosphorofluoridate///Diisopropylfluorfosfat [Czech]///EA 1152///Isoflurophate (USP)///Phosphorofluoridic acid, diisopropyl ester///CHEBI:17941///bis(propan-2-yl) fluorophosphate",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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2621.672119140625), (174.03106689453125, 25864.830078125), (174.98506164550781, 11098.4013671875), (175.03915405273438, 193947.28125), (176.04264831542969, 9542.591796875), (177.01846313476562, 3396.730712890625), (177.05523681640625, 4425.09228515625), (178.05010986328125, 3067.9501953125), (179.07014465332031, 34090.4921875), (180.06617736816406, 3509.375), (184.96945190429688, 8904.6318359375), (188.11674499511719, 2212.0546875), (191.03437805175781, 3535.23193359375), (192.04190063476562, 42585.328125), (194.04426574707031, 2746.7568359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YHHSONZFOIEMCP-UHFFFAOYSA-O.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.44827290253E-4,"YHHSONZFOIEMCP-UHFFFAOYSA-O",147317,"CHEBI:295975///CHEBI:61040///CHEBI:18132","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:295975///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61040///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18132","The phosphate of choline; and the parent compound of the phosphocholine family.///The organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3.///An organic chloride salt comprising a choline phosphate cation and chloride anion.","C5H15NO4P+","HMDB01565","http://www.hmdb.ca/metabolites/HMDB01565",null,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",null,"C00588","http://www.genome.jp/dbget-bin/www_bget?C00588",null,null,"PHOSPHORYL-CHOLINE",184.07332101,"phosphocholine","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",0,1,1,1014,"http://pubchem.ncbi.nlm.nih.gov/compound/1014","chebi///msmls///wikidata///metacyc///hmdb","phosphocholine///choline phosphate///PHOSPHORYLCHOLINE///O-Phosphocholine///phosphoryl-choline///CHOP///CHEBI:18132///N-Trimethyl-2-aminoethylphosphonate///Trimethyl(2-(phosphonooxy)ethyl)ammonium///N,N,N-trimethyl-2-(phosphonooxy)ethanaminium///107-73-3///n,n,n-trim |thyl-2-(phosphonooxy) |thanaminium///AC1L1AJH///Epitope ID:115009///SCHEMBL8012///AC1Q29R5///CHEMBL1235161///CTK1B6465///HMDB01565///YHHSONZFOIEMCP-UHFFFAOYSA-O///ZINC1532692///AR-1K0875///trimethyl(2-phosphonooxyethyl)azanium///DB03945///OR046359///[2-(trimethylazaniumyl)ethoxy]phosphonic acid///1661-EP2270113A1///1661-EP2272935A1///1661-EP2277565A2///1661-EP2277566A2///1661-EP2277567A1///1661-EP2277568A2///1661-EP2277569A2///1661-EP2277570A2///1661-EP2280006A1///1661-EP2280008A2///1661-EP2281813A1///1661-EP2284148A1///1661-EP2284157A1///1661-EP2292280A1///1661-EP2295399A2///1661-EP2302015A1///1661-EP2305627A1///1661-EP2305672A1///1661-EP2371813A1///C00588///140506-EP2277565A2///140506-EP2277566A2///140506-EP2277567A1///140506-EP2277568A2",null,147317,"CHEBI:295975///CHEBI:61040///CHEBI:18132","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:295975///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61040///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18132","The phosphate of choline; and the parent compound of the phosphocholine family.///The organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3.///An organic chloride salt comprising a choline phosphate cation and chloride anion.","C5H15NO4P+","HMDB01565","http://www.hmdb.ca/metabolites/HMDB01565",null,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",null,"C00588","http://www.genome.jp/dbget-bin/www_bget?C00588",null,null,"PHOSPHORYL-CHOLINE",184.07332101,"phosphocholine","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O",0,1,1,1014,"http://pubchem.ncbi.nlm.nih.gov/compound/1014","chebi///msmls///wikidata///metacyc///hmdb","phosphocholine///choline phosphate///PHOSPHORYLCHOLINE///O-Phosphocholine///phosphoryl-choline///CHOP///CHEBI:18132///N-Trimethyl-2-aminoethylphosphonate///Trimethyl(2-(phosphonooxy)ethyl)ammonium///N,N,N-trimethyl-2-(phosphonooxy)ethanaminium///107-73-3///n,n,n-trim |thyl-2-(phosphonooxy) |thanaminium///AC1L1AJH///Epitope ID:115009///SCHEMBL8012///AC1Q29R5///CHEMBL1235161///CTK1B6465///HMDB01565///YHHSONZFOIEMCP-UHFFFAOYSA-O///ZINC1532692///AR-1K0875///trimethyl(2-phosphonooxyethyl)azanium///DB03945///OR046359///[2-(trimethylazaniumyl)ethoxy]phosphonic acid///1661-EP2270113A1///1661-EP2272935A1///1661-EP2277565A2///1661-EP2277566A2///1661-EP2277567A1///1661-EP2277568A2///1661-EP2277569A2///1661-EP2277570A2///1661-EP2280006A1///1661-EP2280008A2///1661-EP2281813A1///1661-EP2284148A1///1661-EP2284157A1///1661-EP2292280A1///1661-EP2295399A2///1661-EP2302015A1///1661-EP2305627A1///1661-EP2305672A1///1661-EP2371813A1///C00588///140506-EP2277565A2///140506-EP2277566A2///140506-EP2277567A1///140506-EP2277568A2",null,370,"D","GenotypeAN2",-795522.447917,191839.798126,-4.14680611474,0.00893774419953,"207.0513@4.08",0.169781877284,4.08]
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3-oxo steroid, the structure of which is that of zymosterol, methyl-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group.","C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1","DBPZYKHQDWKORQ-MWEYQPRESA-N",null,"C15816","http://www.genome.jp/dbget-bin/www_bget?C15816","LMST01010167","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010167",null,396.339216028,"4-methyl-5alpha-cholesta-8,24-dien-3-one","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3","DBPZYKHQDWKORQ-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1","DBPZYKHQDWKORQ-MWEYQPRESA-N",0,1,0,24906328,"http://pubchem.ncbi.nlm.nih.gov/compound/24906328","chebi///lipidmaps","4-methyl-5alpha-cholesta-8,24-dien-3-one///(5alpha)-4-methylcholesta-8,24-dien-3-one///3-Keto-4-methylzymosterol///3-dehydro-4-methylzymosterol///SCHEMBL1401905///CHEBI:50593///LMST01010167///4-methyl-5alpha-cholesta-8(9),24-dien-3-one",null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
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[397,9.0674537,624360.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.002887725830078, 1899.2122802734375), (57.070705413818359, 5461.27587890625), (64.427604675292969, 1955.31689453125), (65.914932250976562, 1922.7293701171875), (66.108039855957031, 1987.78271484375), (69.070838928222656, 23046.087890625), (70.074127197265625, 4737.615234375), (79.054946899414062, 2208.022216796875), (81.070541381835938, 9677.3974609375), (83.086151123046875, 11074.013671875), (95.086021423339844, 10661.1015625), (97.065597534179688, 41662.62109375), (97.1015625, 2781.04736328125), (105.60720062255859, 2626.1298828125), (107.08611297607422, 9385.9736328125), (109.06526184082031, 33887.35546875), (109.10169982910156, 4403.2724609375), (111.11695098876953, 2523.69970703125), (119.08631896972656, 2587.505615234375), (121.1005859375, 3324.6875), (125.13253784179688, 3213.26318359375), (133.10078430175781, 4263.20263671875), (137.634765625, 2550.610107421875), (149.13272094726562, 3471.627685546875), (161.13232421875, 3217.89208984375), (175.14735412597656, 3154.136962890625), (185.13273620605469, 2886.09814453125), (189.16532897949219, 2510.873291015625), (201.16529846191406, 2719.035888671875), (379.33590698242188, 3500.38232421875), (396.334228515625, 14554.5595703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XSMGJKKUFBTARU-MJXYXNKESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.532773476557,"XSMGJKKUFBTARU-MJXYXNKESA-N",143530,"CHEBI:70316","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70316","A natural product found in Taiwanofungus camphoratus. ","C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,14,18-22,24-25,29H,9,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,27-,28+/m0/s1","XSMGJKKUFBTARU-MJXYXNKESA-N",{"$nulls":6},396.339216028,"CHEBI:70316","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,14,18-22,24-25,29H,9,11-13,15-17H2,1-6H3","XSMGJKKUFBTARU-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,14,18-22,24-25,29H,9,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,27-,28+/m0/s1","XSMGJKKUFBTARU-MJXYXNKESA-N",0,1,0,12308954,"http://pubchem.ncbi.nlm.nih.gov/compound/12308954","chebi","CHEBI:70316///516-84-7",null,143530,"CHEBI:70316","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70316","A natural product found in Taiwanofungus camphoratus. ","C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,14,18-22,24-25,29H,9,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,27-,28+/m0/s1","XSMGJKKUFBTARU-MJXYXNKESA-N",{"$nulls":6},396.339216028,"CHEBI:70316","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,14,18-22,24-25,29H,9,11-13,15-17H2,1-6H3","XSMGJKKUFBTARU-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,14,18-22,24-25,29H,9,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,27-,28+/m0/s1","XSMGJKKUFBTARU-MJXYXNKESA-N",0,1,0,12308954,"http://pubchem.ncbi.nlm.nih.gov/compound/12308954","chebi","CHEBI:70316///516-84-7",null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
[397,9.0674537,624360.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.002887725830078, 1899.2122802734375), (57.070705413818359, 5461.27587890625), (64.427604675292969, 1955.31689453125), (65.914932250976562, 1922.7293701171875), (66.108039855957031, 1987.78271484375), (69.070838928222656, 23046.087890625), (70.074127197265625, 4737.615234375), (79.054946899414062, 2208.022216796875), (81.070541381835938, 9677.3974609375), (83.086151123046875, 11074.013671875), (95.086021423339844, 10661.1015625), (97.065597534179688, 41662.62109375), (97.1015625, 2781.04736328125), (105.60720062255859, 2626.1298828125), (107.08611297607422, 9385.9736328125), (109.06526184082031, 33887.35546875), (109.10169982910156, 4403.2724609375), (111.11695098876953, 2523.69970703125), (119.08631896972656, 2587.505615234375), (121.1005859375, 3324.6875), (125.13253784179688, 3213.26318359375), (133.10078430175781, 4263.20263671875), (137.634765625, 2550.610107421875), (149.13272094726562, 3471.627685546875), (161.13232421875, 3217.89208984375), (175.14735412597656, 3154.136962890625), (185.13273620605469, 2886.09814453125), (189.16532897949219, 2510.873291015625), (201.16529846191406, 2719.035888671875), (379.33590698242188, 3500.38232421875), (396.334228515625, 14554.5595703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YPUSVPPKDFWEHB-PDCPANKYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00477321309784,"YPUSVPPKDFWEHB-PDCPANKYSA-N",149452,{"$nulls":3},"C26H46O",{"$nulls":3},"InChI=1S/C26H46O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h17-25,27H,5-16H2,1-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26-/m1/s1","YPUSVPPKDFWEHB-PDCPANKYSA-N",{"$nulls":3},"LMST01010291","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010291",null,374.354866092,"19-norcholestanol","InChI=1S/C26H46O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h17-25,27H,5-16H2,1-4H3","YPUSVPPKDFWEHB-UHFFFAOYSA-N","InChI=1S/C26H46O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h17-25,27H,5-16H2,1-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26-/m1/s1","YPUSVPPKDFWEHB-PDCPANKYSA-N",0,1,0,11462982,"http://pubchem.ncbi.nlm.nih.gov/compound/11462982","lipidmaps","19-norcholestanol///19-nor-5alpha-cholestan-3beta-ol///LMST01010291",null,149452,{"$nulls":3},"C26H46O",{"$nulls":3},"InChI=1S/C26H46O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h17-25,27H,5-16H2,1-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26-/m1/s1","YPUSVPPKDFWEHB-PDCPANKYSA-N",{"$nulls":3},"LMST01010291","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010291",null,374.354866092,"19-norcholestanol","InChI=1S/C26H46O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h17-25,27H,5-16H2,1-4H3","YPUSVPPKDFWEHB-UHFFFAOYSA-N","InChI=1S/C26H46O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h17-25,27H,5-16H2,1-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26-/m1/s1","YPUSVPPKDFWEHB-PDCPANKYSA-N",0,1,0,11462982,"http://pubchem.ncbi.nlm.nih.gov/compound/11462982","lipidmaps","19-norcholestanol///19-nor-5alpha-cholestan-3beta-ol///LMST01010291",null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
[397,9.0685191,547101.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.011005401611328, 1778.55615234375), (52.243202209472656, 2004.83935546875), (56.567661285400391, 1875.90087890625), (59.701129913330078, 2046.414306640625), (69.070533752441406, 10874.927734375), (74.286857604980469, 2238.38037109375), (81.070541381835938, 5453.1435546875), (83.0863037109375, 5194.7587890625), (91.231361389160156, 2032.7454833984375), (95.085853576660156, 5922.1337890625), (97.065505981445312, 42603.5234375), (97.101760864257812, 3688.951416015625), (98.777786254882812, 2170.268310546875), (99.933029174804688, 2178.3173828125), (104.78007507324219, 2486.7705078125), (109.05836486816406, 3321.145751953125), (109.06526184082031, 41310.67578125), (109.10171508789062, 3327.2255859375), (111.11714172363281, 3597.506103515625), (123.1175537109375, 2938.746826171875), (135.11660766601562, 2621.1015625), (147.11720275878906, 3488.165283203125), (149.82371520996094, 2257.612548828125), (161.13232421875, 3005.9228515625), (167.55453491210938, 2202.27294921875), (177.12693786621094, 2586.84228515625), (232.42591857910156, 2527.716552734375), (278.62030029296875, 2571.412841796875), (396.330810546875, 3843.63427734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BGHMIOMGFCUGOR-PYCOXMNKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.567574440752,"BGHMIOMGFCUGOR-PYCOXMNKSA-N",188095,null,null,"No description","C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22,24-25,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,24-,25+,27+,28-/m1/s1","BGHMIOMGFCUGOR-PYCOXMNKSA-N",{"$nulls":6},396.339216028,"Untitled","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22,24-25,29H,3,7-8,10-17H2,1-2,4-6H3","BGHMIOMGFCUGOR-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22,24-25,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,24-,25+,27+,28-/m1/s1","BGHMIOMGFCUGOR-PYCOXMNKSA-N",0,0,0,{"$nulls":5},188095,null,null,"No description","C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22,24-25,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,24-,25+,27+,28-/m1/s1","BGHMIOMGFCUGOR-PYCOXMNKSA-N",{"$nulls":6},396.339216028,"Untitled","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22,24-25,29H,3,7-8,10-17H2,1-2,4-6H3","BGHMIOMGFCUGOR-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22,24-25,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,24-,25+,27+,28-/m1/s1","BGHMIOMGFCUGOR-PYCOXMNKSA-N",0,0,0,{"$nulls":5},2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
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0.00054857990946]",0.513128754315,"MECHNRXZTMCUDQ-VLOQVYPSSA-N",73304,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1","MECHNRXZTMCUDQ-VLOQVYPSSA-N",{"$nulls":3},"LMST03010014","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03010014",null,396.339216028,"VITAMIN 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irradiated///(5E)-vitamin D2 / 5,6-trans-vitamin D2 / (5E)-ergocalciferol / (5E)-ercalciol///AC1NQXLH///AC1NSSVD///AC1L1FIE///AC1NS4DE///AC1NS9GI///AC1NWAM3///AC1O5EDK///Prestwick3_000420///Spectrum5_000666///Calciferol (vitamin D2)///Ergocalciferol: Vitamin D///bmse000510///CHEMBL1536///CALCIFEROL, U.S.P.///BSPBio_000380///BSPBio_001974///MLS001332467///MLS001332468///47768_SUPELCO///E5750_SIGMA///SPECTRUM1500276",null,73304,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1","MECHNRXZTMCUDQ-VLOQVYPSSA-N",{"$nulls":3},"LMST03010014","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03010014",null,396.339216028,"VITAMIN 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irradiated///(5E)-vitamin D2 / 5,6-trans-vitamin D2 / (5E)-ergocalciferol / (5E)-ercalciol///AC1NQXLH///AC1NSSVD///AC1L1FIE///AC1NS4DE///AC1NS9GI///AC1NWAM3///AC1O5EDK///Prestwick3_000420///Spectrum5_000666///Calciferol (vitamin D2)///Ergocalciferol: Vitamin D///bmse000510///CHEMBL1536///CALCIFEROL, U.S.P.///BSPBio_000380///BSPBio_001974///MLS001332467///MLS001332468///47768_SUPELCO///E5750_SIGMA///SPECTRUM1500276",null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
[397,9.0685191,547101.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.011005401611328, 1778.55615234375), (52.243202209472656, 2004.83935546875), (56.567661285400391, 1875.90087890625), (59.701129913330078, 2046.414306640625), (69.070533752441406, 10874.927734375), (74.286857604980469, 2238.38037109375), (81.070541381835938, 5453.1435546875), (83.0863037109375, 5194.7587890625), (91.231361389160156, 2032.7454833984375), (95.085853576660156, 5922.1337890625), (97.065505981445312, 42603.5234375), (97.101760864257812, 3688.951416015625), (98.777786254882812, 2170.268310546875), (99.933029174804688, 2178.3173828125), (104.78007507324219, 2486.7705078125), (109.05836486816406, 3321.145751953125), (109.06526184082031, 41310.67578125), (109.10171508789062, 3327.2255859375), (111.11714172363281, 3597.506103515625), (123.1175537109375, 2938.746826171875), (135.11660766601562, 2621.1015625), (147.11720275878906, 3488.165283203125), (149.82371520996094, 2257.612548828125), (161.13232421875, 3005.9228515625), (167.55453491210938, 2202.27294921875), (177.12693786621094, 2586.84228515625), (232.42591857910156, 2527.716552734375), (278.62030029296875, 2571.412841796875), (396.330810546875, 3843.63427734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MECHNRXZTMCUDQ-RKHKHRCZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.513128754315,"MECHNRXZTMCUDQ-RKHKHRCZSA-N",73343,"CHEBI:28934","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28934","A vitamin D supplement and has been isolated from alfalfa.","C28H44O","HMDB00900","http://www.hmdb.ca/metabolites/HMDB00900",null,"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1","MECHNRXZTMCUDQ-RKHKHRCZSA-N",null,"C05441","http://www.genome.jp/dbget-bin/www_bget?C05441","LMST03010000///LMST03010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03010000///http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03010001",null,396.339216028,"ergocalciferol","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3","MECHNRXZTMCUDQ-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1","MECHNRXZTMCUDQ-RKHKHRCZSA-N",0,1,0,5280793,"http://pubchem.ncbi.nlm.nih.gov/compound/5280793","lipidmaps///wikidata///chebi///hmdb","ergocalciferol///Calciferol///VITAMIN D2///Deltalin///Condocaps///Crystallina///Ercalciol///Ergorone///Mulsiferol///Radiostol///Radsterin///Sterogyl///Condol///Detalup///Diactol///Drisdol///Geltabs///Ostelin///Daral///Novovitamin-D///D-Tracetten///Calciferon 2///Dee-Ronal///Oleovitamin D2///Vitavel-D///Dee-Ron///Davitin///Metadee///Decaps///Infron///Shock-ferol///Vio-D///Davitamon D///Dee-Osterol///Dee-Roual///Rodine C///Buco-D///Mina D2///Viosterol in Oil///Viosterol///Ergosterol irradiated///Calciferolum///Haliver///Hyperkil///Radstein///Rodinec///Mykostin///Uvesterol-D///(+)-Vitamin D2///Geltabs Vitamin D",null,73343,"CHEBI:28934","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28934","A vitamin D supplement and has been isolated from alfalfa.","C28H44O","HMDB00900","http://www.hmdb.ca/metabolites/HMDB00900",null,"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1","MECHNRXZTMCUDQ-RKHKHRCZSA-N",null,"C05441","http://www.genome.jp/dbget-bin/www_bget?C05441","LMST03010000///LMST03010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03010000///http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03010001",null,396.339216028,"ergocalciferol","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3","MECHNRXZTMCUDQ-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1","MECHNRXZTMCUDQ-RKHKHRCZSA-N",0,1,0,5280793,"http://pubchem.ncbi.nlm.nih.gov/compound/5280793","lipidmaps///wikidata///chebi///hmdb","ergocalciferol///Calciferol///VITAMIN 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(109.05836486816406, 3321.145751953125), (109.06526184082031, 41310.67578125), (109.10171508789062, 3327.2255859375), (111.11714172363281, 3597.506103515625), (123.1175537109375, 2938.746826171875), (135.11660766601562, 2621.1015625), (147.11720275878906, 3488.165283203125), (149.82371520996094, 2257.612548828125), (161.13232421875, 3005.9228515625), (167.55453491210938, 2202.27294921875), (177.12693786621094, 2586.84228515625), (232.42591857910156, 2527.716552734375), (278.62030029296875, 2571.412841796875), (396.330810546875, 3843.63427734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MECHNRXZTMCUDQ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.513128754315,"MECHNRXZTMCUDQ-UHFFFAOYSA-N",73310,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3","MECHNRXZTMCUDQ-UHFFFAOYSA-N",{"$nulls":6},396.339216028,"VITAMIN D2","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3","MECHNRXZTMCUDQ-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3","MECHNRXZTMCUDQ-UHFFFAOYSA-N",0,1,0,3249,"http://pubchem.ncbi.nlm.nih.gov/compound/3249","msmls","VITAMIN D2///Mykostin///Viosterol///50-14-6///AC1L1FIE///Ergocalciferol: Vitamin D///CALCIFEROL, U.S.P.///CALCIFEROL IN A GELATIN MATRIX///VITAMIN D2 WATER DISPERSABLE U.S.P.///SCHEMBL3228643///3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol///Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-///MCULE-6975405195///AN-15046///LP070148///2,4-Thiazolidinedione, 5-[[3-(trifluoromethyl)phenyl]methylene]-, (5Z)-///3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol///3-[2-[7a-methyl-1-(1,4,5-trimethylhex-2-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol",null,73310,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3","MECHNRXZTMCUDQ-UHFFFAOYSA-N",{"$nulls":6},396.339216028,"VITAMIN D2","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3","MECHNRXZTMCUDQ-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3","MECHNRXZTMCUDQ-UHFFFAOYSA-N",0,1,0,3249,"http://pubchem.ncbi.nlm.nih.gov/compound/3249","msmls","VITAMIN D2///Mykostin///Viosterol///50-14-6///AC1L1FIE///Ergocalciferol: Vitamin D///CALCIFEROL, U.S.P.///CALCIFEROL IN A GELATIN MATRIX///VITAMIN D2 WATER DISPERSABLE U.S.P.///SCHEMBL3228643///3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol///Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-///MCULE-6975405195///AN-15046///LP070148///2,4-Thiazolidinedione, 5-[[3-(trifluoromethyl)phenyl]methylene]-, (5Z)-///3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol///3-[2-[7a-methyl-1-(1,4,5-trimethylhex-2-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol",null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
[397,9.0685191,547101.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.011005401611328, 1778.55615234375), (52.243202209472656, 2004.83935546875), (56.567661285400391, 1875.90087890625), (59.701129913330078, 2046.414306640625), (69.070533752441406, 10874.927734375), (74.286857604980469, 2238.38037109375), (81.070541381835938, 5453.1435546875), (83.0863037109375, 5194.7587890625), (91.231361389160156, 2032.7454833984375), (95.085853576660156, 5922.1337890625), (97.065505981445312, 42603.5234375), (97.101760864257812, 3688.951416015625), (98.777786254882812, 2170.268310546875), (99.933029174804688, 2178.3173828125), (104.78007507324219, 2486.7705078125), (109.05836486816406, 3321.145751953125), (109.06526184082031, 41310.67578125), (109.10171508789062, 3327.2255859375), (111.11714172363281, 3597.506103515625), (123.1175537109375, 2938.746826171875), (135.11660766601562, 2621.1015625), (147.11720275878906, 3488.165283203125), (149.82371520996094, 2257.612548828125), (161.13232421875, 3005.9228515625), (167.55453491210938, 2202.27294921875), (177.12693786621094, 2586.84228515625), (232.42591857910156, 2527.716552734375), (278.62030029296875, 2571.412841796875), (396.330810546875, 3843.63427734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QJVMEAZHJKXWJD-HESBYNJASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.305180190559,"QJVMEAZHJKXWJD-HESBYNJASA-N",100672,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3/t19-,20+,22-,23+,26+,27-,28+/m1/s1","QJVMEAZHJKXWJD-HESBYNJASA-N",{"$nulls":5},"CPD-12853",396.339216028,"4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3","QJVMEAZHJKXWJD-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3/t19-,20+,22-,23+,26+,27-,28+/m1/s1","QJVMEAZHJKXWJD-HESBYNJASA-N",0,1,0,102514956,"http://pubchem.ncbi.nlm.nih.gov/compound/102514956","metacyc","4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol///cholesta-8,14,24-trien-3-ol, 4-methyl-, (3beta,4alpha,5alpha)-",null,100672,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3/t19-,20+,22-,23+,26+,27-,28+/m1/s1","QJVMEAZHJKXWJD-HESBYNJASA-N",{"$nulls":5},"CPD-12853",396.339216028,"4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3","QJVMEAZHJKXWJD-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3/t19-,20+,22-,23+,26+,27-,28+/m1/s1","QJVMEAZHJKXWJD-HESBYNJASA-N",0,1,0,102514956,"http://pubchem.ncbi.nlm.nih.gov/compound/102514956","metacyc","4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol///cholesta-8,14,24-trien-3-ol, 4-methyl-, (3beta,4alpha,5alpha)-",null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
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[397,9.0685191,547101.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.011005401611328, 1778.55615234375), (52.243202209472656, 2004.83935546875), (56.567661285400391, 1875.90087890625), (59.701129913330078, 2046.414306640625), (69.070533752441406, 10874.927734375), (74.286857604980469, 2238.38037109375), (81.070541381835938, 5453.1435546875), (83.0863037109375, 5194.7587890625), (91.231361389160156, 2032.7454833984375), (95.085853576660156, 5922.1337890625), (97.065505981445312, 42603.5234375), (97.101760864257812, 3688.951416015625), (98.777786254882812, 2170.268310546875), (99.933029174804688, 2178.3173828125), (104.78007507324219, 2486.7705078125), (109.05836486816406, 3321.145751953125), (109.06526184082031, 41310.67578125), (109.10171508789062, 3327.2255859375), (111.11714172363281, 3597.506103515625), (123.1175537109375, 2938.746826171875), (135.11660766601562, 2621.1015625), (147.11720275878906, 3488.165283203125), (149.82371520996094, 2257.612548828125), (161.13232421875, 3005.9228515625), (167.55453491210938, 2202.27294921875), (177.12693786621094, 2586.84228515625), (232.42591857910156, 2527.716552734375), (278.62030029296875, 2571.412841796875), (396.330810546875, 3843.63427734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNVPQKQSNYMLRS-BQYQJAHWSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.475655299607,"DNVPQKQSNYMLRS-BQYQJAHWSA-N",418,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+","DNVPQKQSNYMLRS-BQYQJAHWSA-N",{"$nulls":6},396.339216028,"STK801340","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3","DNVPQKQSNYMLRS-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+","DNVPQKQSNYMLRS-BQYQJAHWSA-N",0,1,0,5319551,"http://pubchem.ncbi.nlm.nih.gov/compound/5319551","MetAtlas","STK801340///Ergosterine///ergosta-5,7,22-trien-3-ol///(22E)-Ergosta-5,7,22-trien-3-ol///AC1NSY9V///Spectrum5_000273///BSPBio_001713///SPECTRUM200743///CHEMBL1512075///SCHEMBL12713467///DNVPQKQSNYMLRS-BQYQJAHWSA-N///AR-1I7182///BBL009910///CCG-38407///AKOS005612958///SDCCGMLS-0066378.P001///NCGC00095486-01///NCGC00095486-02///FT-0670877///J10268///14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol///17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",null,418,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+","DNVPQKQSNYMLRS-BQYQJAHWSA-N",{"$nulls":6},396.339216028,"STK801340","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3","DNVPQKQSNYMLRS-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+","DNVPQKQSNYMLRS-BQYQJAHWSA-N",0,1,0,5319551,"http://pubchem.ncbi.nlm.nih.gov/compound/5319551","MetAtlas","STK801340///Ergosterine///ergosta-5,7,22-trien-3-ol///(22E)-Ergosta-5,7,22-trien-3-ol///AC1NSY9V///Spectrum5_000273///BSPBio_001713///SPECTRUM200743///CHEMBL1512075///SCHEMBL12713467///DNVPQKQSNYMLRS-BQYQJAHWSA-N///AR-1I7182///BBL009910///CCG-38407///AKOS005612958///SDCCGMLS-0066378.P001///NCGC00095486-01///NCGC00095486-02///FT-0670877///J10268///14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol///17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
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207-487-0///170D11Q82N///AK322483///PL007963///C19653///9beta,10alpha-Ergosta-5,7,22-trien-3beta-ol///(1R,2S,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-7,9-DIEN-5-OL///(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",null,23691,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26+,27+,28+/m0/s1","DNVPQKQSNYMLRS-YAPGYIAOSA-N",{"$nulls":6},396.339216028,"Lumisterol","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3","DNVPQKQSNYMLRS-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26+,27+,28+/m0/s1","DNVPQKQSNYMLRS-YAPGYIAOSA-N",0,1,0,6436872,"http://pubchem.ncbi.nlm.nih.gov/compound/6436872","wikidata","Lumisterol///474-69-1///9-beta,10-alpha-Ergosta-5,7,22-trien-3-beta-ol///AC1O5MK2///SCHEMBL157333///UNII-170D11Q82N///EINECS 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204-096-7///LMST03010016///ZINC38791493///(3|A,6E,22E)-9,10-Secoergosta-5(10),6,8,22-tetraen-3-ol///(6E,22E)-(3R)-9,10-Secoergosta-5(10),6,8,22-tetraen-3-ol///(1S)-3-[(1E)-2-[(1R,3aR,7aR)-2,3,3a,6,7,7a-Hexahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-1H-inden-4-yl]ethenyl]-4-methyl-3-cyclohexen-1-ol",null,142918,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26+,27-,28+/m0/s1","XQFJZHAVTPYDIQ-LETJEVNCSA-N",{"$nulls":3},"LMST03010016","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03010016",null,396.339216028,"Tachysterol","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3","XQFJZHAVTPYDIQ-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26+,27-,28+/m0/s1","XQFJZHAVTPYDIQ-LETJEVNCSA-N",0,1,0,9547230,"http://pubchem.ncbi.nlm.nih.gov/compound/9547230","lipidmaps","Tachysterol///tachysterol2///Tachysterin2///UNII-9SOR58S8QJ///9SOR58S8QJ///115-61-7///(6E,22E)-(3S)-9,10-seco-5(10),6,8,22-ergostatetraen-3-ol///SCHEMBL601136///21307-05-1///EINECS 204-096-7///LMST03010016///ZINC38791493///(3|A,6E,22E)-9,10-Secoergosta-5(10),6,8,22-tetraen-3-ol///(6E,22E)-(3R)-9,10-Secoergosta-5(10),6,8,22-tetraen-3-ol///(1S)-3-[(1E)-2-[(1R,3aR,7aR)-2,3,3a,6,7,7a-Hexahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-1H-inden-4-yl]ethenyl]-4-methyl-3-cyclohexen-1-ol",null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
[397,9.0696345,794126.6875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039707183837891, 1909.7388916015625), (55.055133819580078, 11229.7275390625), (57.070751190185547, 3647.56396484375), (59.061279296875, 3079.366943359375), (67.055274963378906, 2832.967529296875), (69.070831298828125, 21243.197265625), (77.602806091308594, 2565.47314453125), (78.329544067382812, 2257.774658203125), (79.055030822753906, 13969.833984375), (81.070716857910156, 31944.12109375), (83.049911499023438, 3774.545166015625), (83.086296081542969, 9161.7353515625), (91.055282592773438, 3559.697021484375), (93.070785522460938, 4602.7470703125), (95.086334228515625, 15307.896484375), (97.065521240234375, 78648.4296875), (97.101882934570312, 4482.41943359375), (99.531394958496094, 2260.611572265625), (104.8277587890625, 2326.8662109375), (105.07053375244141, 3263.39794921875), (107.08623504638672, 8949.3349609375), (109.06544494628906, 90630.5546875), (109.10184478759766, 12581.8623046875), (110.06866455078125, 2658.02685546875), (111.1171875, 2215.219970703125), (119.08591461181641, 4418.3466796875), (120.25595092773438, 2459.69384765625), (121.10223388671875, 3292.150634765625), (123.08098602294922, 11378.001953125), (123.11731719970703, 3724.91259765625), (135.11737060546875, 2859.731689453125), (144.0423583984375, 2106.572998046875), (147.11688232421875, 2281.54833984375), (149.13336181640625, 3263.999267578125), (150.9049072265625, 2116.746826171875), (159.00712585449219, 2157.613037109375), (161.13336181640625, 2805.705810546875), (171.6943359375, 2424.49951171875), (265.988037109375, 3200.816650390625), (397.27142333984375, 3857.545166015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNVPQKQSNYMLRS-APGDWVJJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00807846487758,"DNVPQKQSNYMLRS-APGDWVJJSA-N",23692,"CHEBI:16933","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16933","A phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group.","C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1","DNVPQKQSNYMLRS-APGDWVJJSA-N",null,"C01694","http://www.genome.jp/dbget-bin/www_bget?C01694","LMST01030093","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01030093","ERGOSTEROL",396.339216028,"ERGOSTEROL","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3","DNVPQKQSNYMLRS-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1","DNVPQKQSNYMLRS-APGDWVJJSA-N",0,1,0,444679,"http://pubchem.ncbi.nlm.nih.gov/compound/444679","lipidmaps///wikidata///metacyc///chebi","ERGOSTEROL///57-87-4///Provitamin D2///Ergosterin///5,7,22-Ergostatrien-3beta-ol///Ergosta-5,7,22E-trien-3beta-ol///3beta-Hydroxy-5,7,22-ergostatriene///UNII-Z30RAY509F///CHEBI:16933///Ergosta-5,7,22-trien-3-ol, (3beta,22E)-///Ergosta-5,7,22-trien-3beta-ol///24alpha-Methyl-22E-dehydrocholesterol///ST073383///(22E)-ergosta-5,7,22-trien-3beta-ol///24R-Methylcholesta-5,7,2E-trien-3beta-ol///(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol///Provitamine D2///(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol///(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol///ERG///24-Methylcholesta-5,7,22-trien-3beta-ol///ergosta-5,7,22-trien-3-ol///24a-Methyl-22E-dehydrocholesterol///NSC62791///24alpha-Methyl-22E-dehydrocholestero///(22E)-Ergosta-5,7,22-trien-3-ol///(24R)-Ergosta-5,7,22-trien-3b-ol///(3beta)-Ergosta-5,7,22-trien-3-ol///24-Methylcholesta-5,7,22-trien-3b-ol///24R-Methylcholesta-5,7,22E-trien-3b-ol///(3beta,2E)-Ergosta-5,7,22-trien-3-ol///(3beta,22E)-Ergosta-5,7,22-trien-3-ol///24R-Methylcholesta-5,7,22E-trien-3beta-ol///S2297_Selleck///AC1L9GPL///bmse000494///SCHEMBL43194///47130U_SUPELCO///E6510_SIGMA///CCRIS 7220///HSDB 395///MEGxm0_000450///Z30RAY509F///CHEMBL1232562///45480_FLUKA///ACon0_000429///ACon1_000637///DNVPQKQSNYMLRS-APGDWVJJSA-N///EINECS 200-352-7///BDBM50378884///LMST01030093///MFCD00003623///ZINC04084618///AKOS015918128///Ergosterol-Supplied by Selleck Chemicals///NCGC00168889-01///AJ-47914///AK117344///BT000681///PL001319///SC-77090///AI3-18876///KB-296250///FT-0600452///ST24046687///(22E)-Ergosta-5,7,22-trien-3.beta.-ol///Ergosta-5,7,22-trien-3-ol,(3?,22E)-///7068-EP2275422A1///7068-EP2305825A1///C01694///mixed with Plinia cauliflora ethyl acetate fraction///I14-7742///45ED0A4C-6FDA-443F-B886-D6C805A76AF2///mixed with active tannen enriched fraction of Plinia cauliflora///(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-7,9-DIEN-5-OL///(2R,5S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol///(3S,9S,10R,13R,14R,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///14-((2E)(1R,4R)-1,4,5-trimethylhex-2-enyl)(1S,5S,2R,11R,14R,15R)-2,15-dimethyl tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-7,9-dien-5-ol///18844-74-1///37571-51-0",null,23692,"CHEBI:16933","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16933","A phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group.","C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1","DNVPQKQSNYMLRS-APGDWVJJSA-N",null,"C01694","http://www.genome.jp/dbget-bin/www_bget?C01694","LMST01030093","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01030093","ERGOSTEROL",396.339216028,"ERGOSTEROL","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3","DNVPQKQSNYMLRS-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1","DNVPQKQSNYMLRS-APGDWVJJSA-N",0,1,0,444679,"http://pubchem.ncbi.nlm.nih.gov/compound/444679","lipidmaps///wikidata///metacyc///chebi","ERGOSTEROL///57-87-4///Provitamin D2///Ergosterin///5,7,22-Ergostatrien-3beta-ol///Ergosta-5,7,22E-trien-3beta-ol///3beta-Hydroxy-5,7,22-ergostatriene///UNII-Z30RAY509F///CHEBI:16933///Ergosta-5,7,22-trien-3-ol, (3beta,22E)-///Ergosta-5,7,22-trien-3beta-ol///24alpha-Methyl-22E-dehydrocholesterol///ST073383///(22E)-ergosta-5,7,22-trien-3beta-ol///24R-Methylcholesta-5,7,2E-trien-3beta-ol///(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol///Provitamine D2///(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol///(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol///ERG///24-Methylcholesta-5,7,22-trien-3beta-ol///ergosta-5,7,22-trien-3-ol///24a-Methyl-22E-dehydrocholesterol///NSC62791///24alpha-Methyl-22E-dehydrocholestero///(22E)-Ergosta-5,7,22-trien-3-ol///(24R)-Ergosta-5,7,22-trien-3b-ol///(3beta)-Ergosta-5,7,22-trien-3-ol///24-Methylcholesta-5,7,22-trien-3b-ol///24R-Methylcholesta-5,7,22E-trien-3b-ol///(3beta,2E)-Ergosta-5,7,22-trien-3-ol///(3beta,22E)-Ergosta-5,7,22-trien-3-ol///24R-Methylcholesta-5,7,22E-trien-3beta-ol///S2297_Selleck///AC1L9GPL///bmse000494///SCHEMBL43194///47130U_SUPELCO///E6510_SIGMA///CCRIS 7220///HSDB 395///MEGxm0_000450///Z30RAY509F///CHEMBL1232562///45480_FLUKA///ACon0_000429///ACon1_000637///DNVPQKQSNYMLRS-APGDWVJJSA-N///EINECS 200-352-7///BDBM50378884///LMST01030093///MFCD00003623///ZINC04084618///AKOS015918128///Ergosterol-Supplied by Selleck Chemicals///NCGC00168889-01///AJ-47914///AK117344///BT000681///PL001319///SC-77090///AI3-18876///KB-296250///FT-0600452///ST24046687///(22E)-Ergosta-5,7,22-trien-3.beta.-ol///Ergosta-5,7,22-trien-3-ol,(3?,22E)-///7068-EP2275422A1///7068-EP2305825A1///C01694///mixed with Plinia cauliflora ethyl acetate fraction///I14-7742///45ED0A4C-6FDA-443F-B886-D6C805A76AF2///mixed with active tannen enriched fraction of Plinia cauliflora///(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-7,9-DIEN-5-OL///(2R,5S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol///(3S,9S,10R,13R,14R,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///14-((2E)(1R,4R)-1,4,5-trimethylhex-2-enyl)(1S,5S,2R,11R,14R,15R)-2,15-dimethyl tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-7,9-dien-5-ol///18844-74-1///37571-51-0",null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
[397,9.0696345,794126.6875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039707183837891, 1909.7388916015625), (55.055133819580078, 11229.7275390625), (57.070751190185547, 3647.56396484375), (59.061279296875, 3079.366943359375), (67.055274963378906, 2832.967529296875), (69.070831298828125, 21243.197265625), (77.602806091308594, 2565.47314453125), (78.329544067382812, 2257.774658203125), (79.055030822753906, 13969.833984375), (81.070716857910156, 31944.12109375), (83.049911499023438, 3774.545166015625), (83.086296081542969, 9161.7353515625), (91.055282592773438, 3559.697021484375), (93.070785522460938, 4602.7470703125), (95.086334228515625, 15307.896484375), (97.065521240234375, 78648.4296875), (97.101882934570312, 4482.41943359375), (99.531394958496094, 2260.611572265625), (104.8277587890625, 2326.8662109375), (105.07053375244141, 3263.39794921875), (107.08623504638672, 8949.3349609375), (109.06544494628906, 90630.5546875), (109.10184478759766, 12581.8623046875), (110.06866455078125, 2658.02685546875), (111.1171875, 2215.219970703125), (119.08591461181641, 4418.3466796875), (120.25595092773438, 2459.69384765625), (121.10223388671875, 3292.150634765625), (123.08098602294922, 11378.001953125), (123.11731719970703, 3724.91259765625), (135.11737060546875, 2859.731689453125), (144.0423583984375, 2106.572998046875), (147.11688232421875, 2281.54833984375), (149.13336181640625, 3263.999267578125), (150.9049072265625, 2116.746826171875), (159.00712585449219, 2157.613037109375), (161.13336181640625, 2805.705810546875), (171.6943359375, 2424.49951171875), (265.988037109375, 3200.816650390625), (397.27142333984375, 3857.545166015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DBPZYKHQDWKORQ-QUKNFXNKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0150639975458,"DBPZYKHQDWKORQ-QUKNFXNKSA-N",20422,{"$nulls":3},"C28H44O","HMDB60142","http://www.hmdb.ca/metabolites/HMDB60142",null,"InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20-,22-,23-,24-,27-,28+/m1/s1","DBPZYKHQDWKORQ-QUKNFXNKSA-N",{"$nulls":6},396.339216028,"4-Methylzymosterol intermediate 2","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3","DBPZYKHQDWKORQ-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20-,22-,23-,24-,27-,28+/m1/s1","DBPZYKHQDWKORQ-QUKNFXNKSA-N",0,1,0,null,null,"hmdb",null,null,20422,{"$nulls":3},"C28H44O","HMDB60142","http://www.hmdb.ca/metabolites/HMDB60142",null,"InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20-,22-,23-,24-,27-,28+/m1/s1","DBPZYKHQDWKORQ-QUKNFXNKSA-N",{"$nulls":6},396.339216028,"4-Methylzymosterol intermediate 2","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3","DBPZYKHQDWKORQ-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20-,22-,23-,24-,27-,28+/m1/s1","DBPZYKHQDWKORQ-QUKNFXNKSA-N",0,1,0,null,null,"hmdb",null,null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
[397,9.0696345,794126.6875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039707183837891, 1909.7388916015625), (55.055133819580078, 11229.7275390625), (57.070751190185547, 3647.56396484375), (59.061279296875, 3079.366943359375), (67.055274963378906, 2832.967529296875), (69.070831298828125, 21243.197265625), (77.602806091308594, 2565.47314453125), (78.329544067382812, 2257.774658203125), (79.055030822753906, 13969.833984375), (81.070716857910156, 31944.12109375), (83.049911499023438, 3774.545166015625), (83.086296081542969, 9161.7353515625), (91.055282592773438, 3559.697021484375), (93.070785522460938, 4602.7470703125), (95.086334228515625, 15307.896484375), (97.065521240234375, 78648.4296875), (97.101882934570312, 4482.41943359375), (99.531394958496094, 2260.611572265625), (104.8277587890625, 2326.8662109375), (105.07053375244141, 3263.39794921875), (107.08623504638672, 8949.3349609375), (109.06544494628906, 90630.5546875), (109.10184478759766, 12581.8623046875), (110.06866455078125, 2658.02685546875), (111.1171875, 2215.219970703125), (119.08591461181641, 4418.3466796875), (120.25595092773438, 2459.69384765625), (121.10223388671875, 3292.150634765625), (123.08098602294922, 11378.001953125), (123.11731719970703, 3724.91259765625), (135.11737060546875, 2859.731689453125), (144.0423583984375, 2106.572998046875), (147.11688232421875, 2281.54833984375), (149.13336181640625, 3263.999267578125), (150.9049072265625, 2116.746826171875), (159.00712585449219, 2157.613037109375), (161.13336181640625, 2805.705810546875), (171.6943359375, 2424.49951171875), (265.988037109375, 3200.816650390625), (397.27142333984375, 3857.545166015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNVPQKQSNYMLRS-KQYMERMZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00807846487758,"DNVPQKQSNYMLRS-KQYMERMZSA-N",23669,{"$nulls":3},"C28H44O","HMDB00878","http://www.hmdb.ca/metabolites/HMDB00878",null,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1","DNVPQKQSNYMLRS-KQYMERMZSA-N",{"$nulls":6},396.339216028,"Provitamine D2","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3","DNVPQKQSNYMLRS-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1","DNVPQKQSNYMLRS-KQYMERMZSA-N",0,1,0,21775588,"http://pubchem.ncbi.nlm.nih.gov/compound/21775588","hmdb","Provitamine D2///ergosta-5,7,22-trien-3-ol///24a-Methyl-22E-dehydrocholesterol///24alpha-Methyl-22E-dehydrocholestero///(22E)-Ergosta-5,7,22-trien-3-ol///(24R)-Ergosta-5,7,22-trien-3b-ol///(3beta)-Ergosta-5,7,22-trien-3-ol///24-Methylcholesta-5,7,22-trien-3b-ol///24-Methylcholesta-5,7,22-trien-3beta-ol///24R-Methylcholesta-5,7,22E-trien-3b-ol///(3beta,2E)-Ergosta-5,7,22-trien-3-ol///(3beta,22E)-Ergosta-5,7,22-trien-3-ol///24R-Methylcholesta-5,7,22E-trien-3beta-ol///HMDB00878///A831651///(3S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",null,23669,{"$nulls":3},"C28H44O","HMDB00878","http://www.hmdb.ca/metabolites/HMDB00878",null,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1","DNVPQKQSNYMLRS-KQYMERMZSA-N",{"$nulls":6},396.339216028,"Provitamine D2","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3","DNVPQKQSNYMLRS-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1","DNVPQKQSNYMLRS-KQYMERMZSA-N",0,1,0,21775588,"http://pubchem.ncbi.nlm.nih.gov/compound/21775588","hmdb","Provitamine D2///ergosta-5,7,22-trien-3-ol///24a-Methyl-22E-dehydrocholesterol///24alpha-Methyl-22E-dehydrocholestero///(22E)-Ergosta-5,7,22-trien-3-ol///(24R)-Ergosta-5,7,22-trien-3b-ol///(3beta)-Ergosta-5,7,22-trien-3-ol///24-Methylcholesta-5,7,22-trien-3b-ol///24-Methylcholesta-5,7,22-trien-3beta-ol///24R-Methylcholesta-5,7,22E-trien-3b-ol///(3beta,2E)-Ergosta-5,7,22-trien-3-ol///(3beta,22E)-Ergosta-5,7,22-trien-3-ol///24R-Methylcholesta-5,7,22E-trien-3beta-ol///HMDB00878///A831651///(3S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",null,2505,"D","GenotypeAN2",1957946.29578,732083.67598,2.67448429739,0.0441107057178,"397.3332@7.97",0.337868920931,7.97]
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(143.52427673339844, 2395.042236328125), (145.10075378417969, 2218.15478515625), (146.91798400878906, 2818.949462890625), (147.1171875, 3664.03955078125), (147.73355102539062, 2359.7470703125), (149.1326904296875, 10435.82421875), (161.1328125, 4262.44384765625), (173.13327026367188, 3603.374755859375), (177.12759399414062, 4295.34423828125), (209.08656311035156, 2575.272216796875), (299.23678588867188, 5155.39990234375), (313.2537841796875, 13640.6181640625), (379.33737182617188, 8842.9599609375), (396.33819580078125, 5256.8623046875), (397.27474975585938, 22552.703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNVPQKQSNYMLRS-APGDWVJJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.596281783102,"DNVPQKQSNYMLRS-APGDWVJJSA-N",23692,"CHEBI:16933","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16933","A phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group.","C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1","DNVPQKQSNYMLRS-APGDWVJJSA-N",null,"C01694","http://www.genome.jp/dbget-bin/www_bget?C01694","LMST01030093","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01030093","ERGOSTEROL",396.339216028,"ERGOSTEROL","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3","DNVPQKQSNYMLRS-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1","DNVPQKQSNYMLRS-APGDWVJJSA-N",0,1,0,444679,"http://pubchem.ncbi.nlm.nih.gov/compound/444679","lipidmaps///wikidata///metacyc///chebi","ERGOSTEROL///57-87-4///Provitamin D2///Ergosterin///5,7,22-Ergostatrien-3beta-ol///Ergosta-5,7,22E-trien-3beta-ol///3beta-Hydroxy-5,7,22-ergostatriene///UNII-Z30RAY509F///CHEBI:16933///Ergosta-5,7,22-trien-3-ol, (3beta,22E)-///Ergosta-5,7,22-trien-3beta-ol///24alpha-Methyl-22E-dehydrocholesterol///ST073383///(22E)-ergosta-5,7,22-trien-3beta-ol///24R-Methylcholesta-5,7,2E-trien-3beta-ol///(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol///Provitamine D2///(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol///(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol///ERG///24-Methylcholesta-5,7,22-trien-3beta-ol///ergosta-5,7,22-trien-3-ol///24a-Methyl-22E-dehydrocholesterol///NSC62791///24alpha-Methyl-22E-dehydrocholestero///(22E)-Ergosta-5,7,22-trien-3-ol///(24R)-Ergosta-5,7,22-trien-3b-ol///(3beta)-Ergosta-5,7,22-trien-3-ol///24-Methylcholesta-5,7,22-trien-3b-ol///24R-Methylcholesta-5,7,22E-trien-3b-ol///(3beta,2E)-Ergosta-5,7,22-trien-3-ol///(3beta,22E)-Ergosta-5,7,22-trien-3-ol///24R-Methylcholesta-5,7,22E-trien-3beta-ol///S2297_Selleck///AC1L9GPL///bmse000494///SCHEMBL43194///47130U_SUPELCO///E6510_SIGMA///CCRIS 7220///HSDB 395///MEGxm0_000450///Z30RAY509F///CHEMBL1232562///45480_FLUKA///ACon0_000429///ACon1_000637///DNVPQKQSNYMLRS-APGDWVJJSA-N///EINECS 200-352-7///BDBM50378884///LMST01030093///MFCD00003623///ZINC04084618///AKOS015918128///Ergosterol-Supplied by Selleck Chemicals///NCGC00168889-01///AJ-47914///AK117344///BT000681///PL001319///SC-77090///AI3-18876///KB-296250///FT-0600452///ST24046687///(22E)-Ergosta-5,7,22-trien-3.beta.-ol///Ergosta-5,7,22-trien-3-ol,(3?,22E)-///7068-EP2275422A1///7068-EP2305825A1///C01694///mixed with Plinia cauliflora ethyl acetate fraction///I14-7742///45ED0A4C-6FDA-443F-B886-D6C805A76AF2///mixed with active tannen enriched fraction of Plinia cauliflora///(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-7,9-DIEN-5-OL///(2R,5S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol///(3S,9S,10R,13R,14R,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol///14-((2E)(1R,4R)-1,4,5-trimethylhex-2-enyl)(1S,5S,2R,11R,14R,15R)-2,15-dimethyl tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-7,9-dien-5-ol///18844-74-1///37571-51-0",null,23692,"CHEBI:16933","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16933","A phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group.","C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1","DNVPQKQSNYMLRS-APGDWVJJSA-N",null,"C01694","http://www.genome.jp/dbget-bin/www_bget?C01694","LMST01030093","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01030093","ERGOSTEROL",396.339216028,"ERGOSTEROL","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3","DNVPQKQSNYMLRS-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1","DNVPQKQSNYMLRS-APGDWVJJSA-N",0,1,0,444679,"http://pubchem.ncbi.nlm.nih.gov/compound/444679","lipidmaps///wikidata///metacyc///chebi","ERGOSTEROL///57-87-4///Provitamin D2///Ergosterin///5,7,22-Ergostatrien-3beta-ol///Ergosta-5,7,22E-trien-3beta-ol///3beta-Hydroxy-5,7,22-ergostatriene///UNII-Z30RAY509F///CHEBI:16933///Ergosta-5,7,22-trien-3-ol, (3beta,22E)-///Ergosta-5,7,22-trien-3beta-ol///24alpha-Methyl-22E-dehydrocholesterol///ST073383///(22E)-ergosta-5,7,22-trien-3beta-ol///24R-Methylcholesta-5,7,2E-trien-3beta-ol///(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol///Provitamine D2///(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol///(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol///ERG///24-Methylcholesta-5,7,22-trien-3beta-ol///ergosta-5,7,22-trien-3-ol///24a-Methyl-22E-dehydrocholesterol///NSC62791///24alpha-Methyl-22E-dehydrocholestero///(22E)-Ergosta-5,7,22-trien-3-ol///(24R)-Ergosta-5,7,22-trien-3b-ol///(3beta)-Ergosta-5,7,22-trien-3-ol///24-Methylcholesta-5,7,22-trien-3b-ol///24R-Methylcholesta-5,7,22E-trien-3b-ol///(3beta,2E)-Ergosta-5,7,22-trien-3-ol///(3beta,22E)-Ergosta-5,7,22-trien-3-ol///24R-Methylcholesta-5,7,22E-trien-3beta-ol///S2297_Selleck///AC1L9GPL///bmse000494///SCHEMBL43194///47130U_SUPELCO///E6510_SIGMA///CCRIS 7220///HSDB 395///MEGxm0_000450///Z30RAY509F///CHEMBL1232562///45480_FLUKA///ACon0_000429///ACon1_000637///DNVPQKQSNYMLRS-APGDWVJJSA-N///EINECS 200-352-7///BDBM50378884///LMST01030093///MFCD00003623///ZINC04084618///AKOS015918128///Ergosterol-Supplied by Selleck Chemicals///NCGC00168889-01///AJ-47914///AK117344///BT000681///PL001319///SC-77090///AI3-18876///KB-296250///FT-0600452///ST24046687///(22E)-Ergosta-5,7,22-trien-3.beta.-ol///Ergosta-5,7,22-trien-3-ol,(3?,22E)-///7068-EP2275422A1///7068-EP2305825A1///C01694///mixed with Plinia cauliflora ethyl acetate fraction///I14-7742///45ED0A4C-6FDA-443F-B886-D6C805A76AF2///mixed with active tannen enriched fraction of Plinia 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3-oxo steroid, the structure of which is that of zymosterol, methyl-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo 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0.00054857990946]",0.0180592469488,"MOZPSIXKYJUTKI-UHFFFAOYSA-N",75999,"CHEBI:73380","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73380","An indolyl carboxylate ester obtained by formal condensation between the carboxy group of 1-methylindole-3-carboxylic acid with the hydroxy group of N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}methanesulfonamide.","C19H27N3O4S",{"$nulls":3},"InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3","MOZPSIXKYJUTKI-UHFFFAOYSA-N",{"$nulls":6},393.172227344,"GR 113808","InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3","MOZPSIXKYJUTKI-UHFFFAOYSA-N","InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3","MOZPSIXKYJUTKI-UHFFFAOYSA-N",0,1,0,119376,"http://pubchem.ncbi.nlm.nih.gov/compound/119376","chebi///wikidata///gnps","GR 113808///GR-113808///144625-51-4///GR113808///GR 125487///CHEBI:73380///GR-113,808///(1-(2-(Methylsulfonylamino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate///1-[2-[(Methylsulfonyl)-amino]ethyl]-4-piperidinyl]methyl 1-methyl-1H-indole-3-carboxylate///1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester///(1-{2-[(methylsulfonyl)amino]ethyl}piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate///[1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methylindole-3-carboxylate///1-Methyl-1H-indole-3-carboxylic acid, [1-[2-[(methylsulfonyl)amino]ethyl]-4-piperidinyl]methyl ester///Tocris-1322///Lopac-G-5918///UNII-ZT350OYT3I///AC1L3OP5///ZT350OYT3I///Lopac0_000282///GTPL247///MLS000862181///CHEMBL33884///G5918_SIGMA///SCHEMBL1502039///BDBM29525///CTK8E9846///MOZPSIXKYJUTKI-UHFFFAOYSA-N///HMS2233H10///HMS3260J06///HMS3267N17///HMS3374F10///ZINC598220///Tox21_500282///DNC007623///MFCD00912901///PDSP1_000842///PDSP1_001621///PDSP1_001699///PDSP2_000829///PDSP2_001605///PDSP2_001682///AKOS024456527///CCG-204377///LP00282///3H-GR113808///NCGC00015477-01///NCGC00015477-02///NCGC00015477-03///NCGC00015477-04///NCGC00015477-05",null,75999,"CHEBI:73380","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73380","An indolyl carboxylate ester obtained by formal condensation between the carboxy group of 1-methylindole-3-carboxylic acid with the hydroxy group of N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}methanesulfonamide.","C19H27N3O4S",{"$nulls":3},"InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3","MOZPSIXKYJUTKI-UHFFFAOYSA-N",{"$nulls":6},393.172227344,"GR 113808","InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3","MOZPSIXKYJUTKI-UHFFFAOYSA-N","InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3","MOZPSIXKYJUTKI-UHFFFAOYSA-N",0,1,0,119376,"http://pubchem.ncbi.nlm.nih.gov/compound/119376","chebi///wikidata///gnps","GR 113808///GR-113808///144625-51-4///GR113808///GR 125487///CHEBI:73380///GR-113,808///(1-(2-(Methylsulfonylamino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate///1-[2-[(Methylsulfonyl)-amino]ethyl]-4-piperidinyl]methyl 1-methyl-1H-indole-3-carboxylate///1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester///(1-{2-[(methylsulfonyl)amino]ethyl}piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate///[1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methylindole-3-carboxylate///1-Methyl-1H-indole-3-carboxylic acid, [1-[2-[(methylsulfonyl)amino]ethyl]-4-piperidinyl]methyl ester///Tocris-1322///Lopac-G-5918///UNII-ZT350OYT3I///AC1L3OP5///ZT350OYT3I///Lopac0_000282///GTPL247///MLS000862181///CHEMBL33884///G5918_SIGMA///SCHEMBL1502039///BDBM29525///CTK8E9846///MOZPSIXKYJUTKI-UHFFFAOYSA-N///HMS2233H10///HMS3260J06///HMS3267N17///HMS3374F10///ZINC598220///Tox21_500282///DNC007623///MFCD00912901///PDSP1_000842///PDSP1_001621///PDSP1_001699///PDSP2_000829///PDSP2_001605///PDSP2_001682///AKOS024456527///CCG-204377///LP00282///3H-GR113808///NCGC00015477-01///NCGC00015477-02///NCGC00015477-03///NCGC00015477-04///NCGC00015477-05",null,6049,"D","GenotypeAN2",34015.86019,12321.2727379,2.76074240978,0.039799614148,"411.2027@7.94",0.324661401187,7.94]
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(256.54830932617188, 3037.903564453125), (352.05584716796875, 3088.5390625), (384.1500244140625, 3579.884521484375), (518.2149658203125, 3421.565673828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_MXOBHOLDACULIR-YIQYKESKSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.86926570219e-05,"d":"6.87E-05"},"MXOBHOLDACULIR-YIQYKESKSA-N",78227,"CHEBI:63262///CHEBI:10502","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63262///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10502","A nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group.///A dTDP-sugar having 3-amino-3,4,6-trideoxy-alpha-D-glucose as the sugar component.","C16H27N3O13P2",{"$nulls":3},"InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15-/m1/s1","MXOBHOLDACULIR-YIQYKESKSA-N",null,"C11910","http://www.genome.jp/dbget-bin/www_bget?C11910",null,null,"CPD-13775",531.101911184,"dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)","MXOBHOLDACULIR-UHFFFAOYSA-N","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15-/m1/s1","MXOBHOLDACULIR-YIQYKESKSA-N",0,1,0,441098,"http://pubchem.ncbi.nlm.nih.gov/compound/441098","chebi///metacyc","dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose///thymidine 5'-[3-(3-amino-3,4,6-trideoxy-alpha-D-xylo-hexopyranosyl) dihydrogen diphosphate]///dTDP-3-amino-3,4,6-trideoxy-D-glucose///AC1L9AJK///C11910///CHEBI:10502///[(2R,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate",null,78227,"CHEBI:63262///CHEBI:10502","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63262///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10502","A nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group.///A dTDP-sugar having 3-amino-3,4,6-trideoxy-alpha-D-glucose as the sugar component.","C16H27N3O13P2",{"$nulls":3},"InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15-/m1/s1","MXOBHOLDACULIR-YIQYKESKSA-N",null,"C11910","http://www.genome.jp/dbget-bin/www_bget?C11910",null,null,"CPD-13775",531.101911184,"dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)","MXOBHOLDACULIR-UHFFFAOYSA-N","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15-/m1/s1","MXOBHOLDACULIR-YIQYKESKSA-N",0,1,0,441098,"http://pubchem.ncbi.nlm.nih.gov/compound/441098","chebi///metacyc","dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose///thymidine 5'-[3-(3-amino-3,4,6-trideoxy-alpha-D-xylo-hexopyranosyl) dihydrogen diphosphate]///dTDP-3-amino-3,4,6-trideoxy-D-glucose///AC1L9AJK///C11910///CHEBI:10502///[(2R,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate",null,6133,"D","GenotypeAN2",36741.064942,5413.55178835,6.78686865453,0.00105656027992,"549.1423@4.20",0.037303181383,4.2]
[549,4.4432469,1133078.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.479496002197266, 2344.5771484375), (53.295654296875, 2509.166015625), (79.054740905761719, 3537.57373046875), (80.610214233398438, 3001.233642578125), (91.05487060546875, 5082.0712890625), (105.07028961181641, 11919.5908203125), (119.04916381835938, 10866.482421875), (131.04948425292969, 5188.16943359375), (133.06462097167969, 5096.86865234375), (137.05967712402344, 4893.708984375), (147.04423522949219, 17506.9609375), (167.07009887695312, 2957.116455078125), (172.12339782714844, 2587.121337890625), (192.08058166503906, 2915.654541015625), (193.08662414550781, 14911.439453125), (202.39823913574219, 2718.81982421875), (211.22640991210938, 2538.020263671875), (256.54830932617188, 3037.903564453125), (352.05584716796875, 3088.5390625), (384.1500244140625, 3579.884521484375), (518.2149658203125, 3421.565673828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_CEQVCLWWGAYCPR-QUTCXQLSSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000177200459931,"CEQVCLWWGAYCPR-QUTCXQLSSA-N",14871,"CHEBI:32340","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32340","A dTDP-sugar having beta-L-daunosamine as the sugar component.","C16H27N3O13P2",{"$nulls":3},"InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10-,11+,12+,13+,14+/m0/s1","CEQVCLWWGAYCPR-QUTCXQLSSA-N",null,"C12443","http://www.genome.jp/dbget-bin/www_bget?C12443",{"$nulls":3},531.101911184,"dTDP-beta-L-daunosamine","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)","CEQVCLWWGAYCPR-UHFFFAOYSA-N","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10-,11+,12+,13+,14+/m0/s1","CEQVCLWWGAYCPR-QUTCXQLSSA-N",0,1,0,23250405,"http://pubchem.ncbi.nlm.nih.gov/compound/23250405","chebi","dTDP-beta-L-daunosamine///C12443///CHEBI:32340///thymidine 5'-{3-[3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl] dihydrogen diphosphate}///[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] hydrogen phosphate///Thymidine 5'-diphosphoric acid beta-(3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl) ester",null,14871,"CHEBI:32340","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32340","A dTDP-sugar having beta-L-daunosamine as the sugar component.","C16H27N3O13P2",{"$nulls":3},"InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10-,11+,12+,13+,14+/m0/s1","CEQVCLWWGAYCPR-QUTCXQLSSA-N",null,"C12443","http://www.genome.jp/dbget-bin/www_bget?C12443",{"$nulls":3},531.101911184,"dTDP-beta-L-daunosamine","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)","CEQVCLWWGAYCPR-UHFFFAOYSA-N","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10-,11+,12+,13+,14+/m0/s1","CEQVCLWWGAYCPR-QUTCXQLSSA-N",0,1,0,23250405,"http://pubchem.ncbi.nlm.nih.gov/compound/23250405","chebi","dTDP-beta-L-daunosamine///C12443///CHEBI:32340///thymidine 5'-{3-[3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl] dihydrogen diphosphate}///[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] hydrogen phosphate///Thymidine 5'-diphosphoric acid beta-(3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl) ester",null,6133,"D","GenotypeAN2",36741.064942,5413.55178835,6.78686865453,0.00105656027992,"549.1423@4.20",0.037303181383,4.2]
[549,4.4432469,1133078.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.479496002197266, 2344.5771484375), (53.295654296875, 2509.166015625), (79.054740905761719, 3537.57373046875), (80.610214233398438, 3001.233642578125), (91.05487060546875, 5082.0712890625), (105.07028961181641, 11919.5908203125), (119.04916381835938, 10866.482421875), (131.04948425292969, 5188.16943359375), (133.06462097167969, 5096.86865234375), (137.05967712402344, 4893.708984375), (147.04423522949219, 17506.9609375), (167.07009887695312, 2957.116455078125), (172.12339782714844, 2587.121337890625), (192.08058166503906, 2915.654541015625), (193.08662414550781, 14911.439453125), (202.39823913574219, 2718.81982421875), (211.22640991210938, 2538.020263671875), (256.54830932617188, 3037.903564453125), (352.05584716796875, 3088.5390625), (384.1500244140625, 3579.884521484375), (518.2149658203125, 3421.565673828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_WXNJNHFYIWEHIL-AZGAKELHSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.58835207756E-3,"WXNJNHFYIWEHIL-AZGAKELHSA-N",138234,"CHEBI:67642","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67642","A flavonolignan isolated from the stems of natural product found in Sinocalamus affinis.","C27H26O11",{"$nulls":3},"InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26+/m0/s1","WXNJNHFYIWEHIL-AZGAKELHSA-N",{"$nulls":6},526.147511652,"CHEBI:67642","InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3","WXNJNHFYIWEHIL-UHFFFAOYSA-N","InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26+/m0/s1","WXNJNHFYIWEHIL-AZGAKELHSA-N",0,1,0,5323535,"http://pubchem.ncbi.nlm.nih.gov/compound/5323535","chebi","CHEBI:67642///AC1NT3UO///CHEMBL1797782///tricin-4'-O-(erythro-beta-guaiacylglyceryl) ether///2-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one///2-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one",null,138234,"CHEBI:67642","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67642","A flavonolignan isolated from the stems of natural product found in Sinocalamus affinis.","C27H26O11",{"$nulls":3},"InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26+/m0/s1","WXNJNHFYIWEHIL-AZGAKELHSA-N",{"$nulls":6},526.147511652,"CHEBI:67642","InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3","WXNJNHFYIWEHIL-UHFFFAOYSA-N","InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26+/m0/s1","WXNJNHFYIWEHIL-AZGAKELHSA-N",0,1,0,5323535,"http://pubchem.ncbi.nlm.nih.gov/compound/5323535","chebi","CHEBI:67642///AC1NT3UO///CHEMBL1797782///tricin-4'-O-(erythro-beta-guaiacylglyceryl) ether///2-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one///2-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one",null,6133,"D","GenotypeAN2",36741.064942,5413.55178835,6.78686865453,0.00105656027992,"549.1423@4.20",0.037303181383,4.2]
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[239,4.6883332,2346790.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.465446472167969, 1557.0252685546875), (56.965663909912109, 3336.0986328125), (59.050018310546875, 4266.00634765625), (64.131546020507812, 1825.841064453125), (68.681083679199219, 1588.135498046875), (73.207489013671875, 1746.3875732421875), (73.641365051269531, 1703.8729248046875), (81.070648193359375, 4709.73388671875), (81.520736694335938, 1802.76611328125), (84.648399353027344, 1796.0819091796875), (89.060142517089844, 2996.58251953125), (91.054824829101562, 4536.3349609375), (95.086143493652344, 3223.6923828125), (97.991844177246094, 2800.763916015625), (101.61040496826172, 1851.765869140625), (105.03386688232422, 8898.6826171875), (105.30088806152344, 1748.337646484375), (115.12777709960938, 1795.46875), (123.08126068115234, 2254.890625), (130.55984497070312, 2158.980712890625), (133.10113525390625, 2094.954345703125), (138.04959106445312, 2107.572998046875), (141.91264343261719, 2190.489990234375), (144.08062744140625, 4236.79150390625), (157.11936950683594, 1837.75048828125), (163.07563781738281, 8619.09375), (179.10800170898438, 2255.152587890625), (181.97947692871094, 1873.264404296875), (187.60313415527344, 2102.024658203125), (196.60989379882812, 8288.7998046875), (197.06382751464844, 9616.7294921875), (199.11457824707031, 2397.468017578125), (208.11604309082031, 3579.573486328125), (212.99728393554688, 2514.7255859375), (217.1234130859375, 11537.3642578125), (221.13359069824219, 4537.8505859375), (221.15391540527344, 2515.840087890625), (238.07431030273438, 3811.314697265625), (238.13880920410156, 3330.69873046875), (238.18023681640625, 10596.83203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MXVUEJUCBIAFCN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.2619758072e-05,"d":"8.26E-05"},"MXVUEJUCBIAFCN-UHFFFAOYSA-N",78179,{"$nulls":3},"C7H11NO5S","HMDB02135","http://www.hmdb.ca/metabolites/HMDB02135",null,"InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)","MXVUEJUCBIAFCN-UHFFFAOYSA-N",{"$nulls":6},221.035793452,"S-(3-oxo-3-carboxy-n-propyl)cysteine","InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)","MXVUEJUCBIAFCN-UHFFFAOYSA-N","InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)","MXVUEJUCBIAFCN-UHFFFAOYSA-N",0,1,0,21252272,"http://pubchem.ncbi.nlm.nih.gov/compound/21252272","hmdb","S-(3-oxo-3-carboxy-n-propyl)cysteine///SCHEMBL14125876///HMDB02135///4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid",null,78179,{"$nulls":3},"C7H11NO5S","HMDB02135","http://www.hmdb.ca/metabolites/HMDB02135",null,"InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)","MXVUEJUCBIAFCN-UHFFFAOYSA-N",{"$nulls":6},221.035793452,"S-(3-oxo-3-carboxy-n-propyl)cysteine","InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)","MXVUEJUCBIAFCN-UHFFFAOYSA-N","InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)","MXVUEJUCBIAFCN-UHFFFAOYSA-N",0,1,0,21252272,"http://pubchem.ncbi.nlm.nih.gov/compound/21252272","hmdb","S-(3-oxo-3-carboxy-n-propyl)cysteine///SCHEMBL14125876///HMDB02135///4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid",null,6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,6.2]
[239,4.6883332,2346790.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.465446472167969, 1557.0252685546875), (56.965663909912109, 3336.0986328125), (59.050018310546875, 4266.00634765625), (64.131546020507812, 1825.841064453125), (68.681083679199219, 1588.135498046875), (73.207489013671875, 1746.3875732421875), (73.641365051269531, 1703.8729248046875), (81.070648193359375, 4709.73388671875), (81.520736694335938, 1802.76611328125), (84.648399353027344, 1796.0819091796875), (89.060142517089844, 2996.58251953125), (91.054824829101562, 4536.3349609375), (95.086143493652344, 3223.6923828125), (97.991844177246094, 2800.763916015625), (101.61040496826172, 1851.765869140625), (105.03386688232422, 8898.6826171875), (105.30088806152344, 1748.337646484375), (115.12777709960938, 1795.46875), (123.08126068115234, 2254.890625), (130.55984497070312, 2158.980712890625), (133.10113525390625, 2094.954345703125), (138.04959106445312, 2107.572998046875), (141.91264343261719, 2190.489990234375), (144.08062744140625, 4236.79150390625), (157.11936950683594, 1837.75048828125), (163.07563781738281, 8619.09375), (179.10800170898438, 2255.152587890625), (181.97947692871094, 1873.264404296875), (187.60313415527344, 2102.024658203125), (196.60989379882812, 8288.7998046875), (197.06382751464844, 9616.7294921875), (199.11457824707031, 2397.468017578125), (208.11604309082031, 3579.573486328125), (212.99728393554688, 2514.7255859375), (217.1234130859375, 11537.3642578125), (221.13359069824219, 4537.8505859375), (221.15391540527344, 2515.840087890625), (238.07431030273438, 3811.314697265625), (238.13880920410156, 3330.69873046875), (238.18023681640625, 10596.83203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PHJFLPMVEFKEPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.67671884924E-4,"PHJFLPMVEFKEPL-UHFFFAOYSA-N",93497,"CHEBI:35628","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35628","A monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position. The active metabolite of the prodrug nabumetone.","C13H12O3",{"$nulls":3},"InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)","PHJFLPMVEFKEPL-UHFFFAOYSA-N",{"$nulls":6},216.078644244,"2-(6-methoxynaphthalen-2-yl)acetic acid","InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)","PHJFLPMVEFKEPL-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)","PHJFLPMVEFKEPL-UHFFFAOYSA-N",0,1,0,32176,"http://pubchem.ncbi.nlm.nih.gov/compound/32176","chebi","2-(6-methoxynaphthalen-2-yl)acetic acid///23981-47-7///6-Methoxy-2-naphthylacetic acid///6-MNAA///6-Methoxy-2-naphthaleneacetic acid///(6-methoxy-2-naphthyl)acetic acid///BRL 10720///2-(6-methoxy-2-naphthyl)acetic acid///UNII-9H7K3YOD7Q///6-methoxynaphth-2-ylacetic acid///CHEBI:35628///6-Methoxynaphthalene-2-acetic acid///C13H12O3///EINECS 245-967-1///2-Naphthaleneaceticacid, 6-methoxy-///(6-methoxynaphthalen-2-yl)acetic acid///6-Metossi-2-naphtil acetico [Italian]///BRN 2371586///UNM-0000306103///2-NAPHTHALENEACETIC ACID, 6-METHOXY-///6-MNA cpd///6MNA///AC1L1N5W///9H7K3YOD7Q///CHEMBL1105///6-Metossi-2-naphtil acetico///cid_32176///SCHEMBL253759///BDBM54706///CTK1A3548///PHJFLPMVEFKEPL-UHFFFAOYSA-N///HMS3649O21///KUC114374N///ZINC2014886///ANW-47289///AKOS005256647///MCULE-6960041836///VZ30789///KSC-419-062///2-(6-methoxy-2-naphthalenyl)acetic acid///AJ-32582///AK-80115///AN-51051///BR-80115///LS-94331///OR004974///OR147019///2-(6-methoxynaphthalen-2-yl)ethanoic acid///AB0023654///KB-116158",null,93497,"CHEBI:35628","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35628","A monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position. The active metabolite of the prodrug nabumetone.","C13H12O3",{"$nulls":3},"InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)","PHJFLPMVEFKEPL-UHFFFAOYSA-N",{"$nulls":6},216.078644244,"2-(6-methoxynaphthalen-2-yl)acetic acid","InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)","PHJFLPMVEFKEPL-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)","PHJFLPMVEFKEPL-UHFFFAOYSA-N",0,1,0,32176,"http://pubchem.ncbi.nlm.nih.gov/compound/32176","chebi","2-(6-methoxynaphthalen-2-yl)acetic acid///23981-47-7///6-Methoxy-2-naphthylacetic acid///6-MNAA///6-Methoxy-2-naphthaleneacetic acid///(6-methoxy-2-naphthyl)acetic acid///BRL 10720///2-(6-methoxy-2-naphthyl)acetic acid///UNII-9H7K3YOD7Q///6-methoxynaphth-2-ylacetic acid///CHEBI:35628///6-Methoxynaphthalene-2-acetic acid///C13H12O3///EINECS 245-967-1///2-Naphthaleneaceticacid, 6-methoxy-///(6-methoxynaphthalen-2-yl)acetic acid///6-Metossi-2-naphtil acetico [Italian]///BRN 2371586///UNM-0000306103///2-NAPHTHALENEACETIC ACID, 6-METHOXY-///6-MNA cpd///6MNA///AC1L1N5W///9H7K3YOD7Q///CHEMBL1105///6-Metossi-2-naphtil acetico///cid_32176///SCHEMBL253759///BDBM54706///CTK1A3548///PHJFLPMVEFKEPL-UHFFFAOYSA-N///HMS3649O21///KUC114374N///ZINC2014886///ANW-47289///AKOS005256647///MCULE-6960041836///VZ30789///KSC-419-062///2-(6-methoxy-2-naphthalenyl)acetic acid///AJ-32582///AK-80115///AN-51051///BR-80115///LS-94331///OR004974///OR147019///2-(6-methoxynaphthalen-2-yl)ethanoic acid///AB0023654///KB-116158",null,6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,6.2]
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(89.060142517089844, 2996.58251953125), (91.054824829101562, 4536.3349609375), (95.086143493652344, 3223.6923828125), (97.991844177246094, 2800.763916015625), (101.61040496826172, 1851.765869140625), (105.03386688232422, 8898.6826171875), (105.30088806152344, 1748.337646484375), (115.12777709960938, 1795.46875), (123.08126068115234, 2254.890625), (130.55984497070312, 2158.980712890625), (133.10113525390625, 2094.954345703125), (138.04959106445312, 2107.572998046875), (141.91264343261719, 2190.489990234375), (144.08062744140625, 4236.79150390625), (157.11936950683594, 1837.75048828125), (163.07563781738281, 8619.09375), (179.10800170898438, 2255.152587890625), (181.97947692871094, 1873.264404296875), (187.60313415527344, 2102.024658203125), (196.60989379882812, 8288.7998046875), (197.06382751464844, 9616.7294921875), (199.11457824707031, 2397.468017578125), (208.11604309082031, 3579.573486328125), (212.99728393554688, 2514.7255859375), (217.1234130859375, 11537.3642578125), (221.13359069824219, 4537.8505859375), (221.15391540527344, 2515.840087890625), (238.07431030273438, 3811.314697265625), (238.13880920410156, 3330.69873046875), (238.18023681640625, 10596.83203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DMLHPCALHMPJHS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00216106515945,"DMLHPCALHMPJHS-UHFFFAOYSA-N",23459,"CHEBI:7520","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7520",null,"C13H12O3",{"$nulls":3},"InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3","DMLHPCALHMPJHS-UHFFFAOYSA-N",null,"C09954","http://www.genome.jp/dbget-bin/www_bget?C09954",{"$nulls":3},216.078644244,"Musizin","InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3","DMLHPCALHMPJHS-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3","DMLHPCALHMPJHS-UHFFFAOYSA-N",0,1,0,100780,"http://pubchem.ncbi.nlm.nih.gov/compound/100780","chebi","Musizin///Nepodin///dianellidin///3785-24-8///CHEBI:7520///1-(1,8-Dihydroxy-3-methyl-naphthalen-2-yl)-ethanone///AC1L2PGU///1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone///1-(1,8-dihydroxy-3-methyl-2-naphthyl)ethanone///Ethanone,1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-///AC1Q5G99///CHEMBL508681///SCHEMBL1673268///CTK4H8901///ZINC899620///AR-1I3800///BDBM50015232///NSC365795///ZINC00899620///AKOS022652018///FS-2009///NSC 365795///NSC-365795///OR112805///DB-016997///C09954///1-(1,8-Dihydroxy-3-methyl-naphthalen-2-yl)-///1-(1,8-Dihydroxy-3-methyl-2-naphthalenyl)ethanone///Ethanone, 1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-",null,23459,"CHEBI:7520","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7520",null,"C13H12O3",{"$nulls":3},"InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3","DMLHPCALHMPJHS-UHFFFAOYSA-N",null,"C09954","http://www.genome.jp/dbget-bin/www_bget?C09954",{"$nulls":3},216.078644244,"Musizin","InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3","DMLHPCALHMPJHS-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3","DMLHPCALHMPJHS-UHFFFAOYSA-N",0,1,0,100780,"http://pubchem.ncbi.nlm.nih.gov/compound/100780","chebi","Musizin///Nepodin///dianellidin///3785-24-8///CHEBI:7520///1-(1,8-Dihydroxy-3-methyl-naphthalen-2-yl)-ethanone///AC1L2PGU///1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone///1-(1,8-dihydroxy-3-methyl-2-naphthyl)ethanone///Ethanone,1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-///AC1Q5G99///CHEMBL508681///SCHEMBL1673268///CTK4H8901///ZINC899620///AR-1I3800///BDBM50015232///NSC365795///ZINC00899620///AKOS022652018///FS-2009///NSC 365795///NSC-365795///OR112805///DB-016997///C09954///1-(1,8-Dihydroxy-3-methyl-naphthalen-2-yl)-///1-(1,8-Dihydroxy-3-methyl-2-naphthalenyl)ethanone///Ethanone, 1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-",null,6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,6.2]
[239,4.6883332,2346790.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.465446472167969, 1557.0252685546875), (56.965663909912109, 3336.0986328125), (59.050018310546875, 4266.00634765625), (64.131546020507812, 1825.841064453125), (68.681083679199219, 1588.135498046875), (73.207489013671875, 1746.3875732421875), (73.641365051269531, 1703.8729248046875), (81.070648193359375, 4709.73388671875), (81.520736694335938, 1802.76611328125), (84.648399353027344, 1796.0819091796875), (89.060142517089844, 2996.58251953125), (91.054824829101562, 4536.3349609375), (95.086143493652344, 3223.6923828125), (97.991844177246094, 2800.763916015625), (101.61040496826172, 1851.765869140625), (105.03386688232422, 8898.6826171875), (105.30088806152344, 1748.337646484375), (115.12777709960938, 1795.46875), (123.08126068115234, 2254.890625), (130.55984497070312, 2158.980712890625), (133.10113525390625, 2094.954345703125), (138.04959106445312, 2107.572998046875), (141.91264343261719, 2190.489990234375), (144.08062744140625, 4236.79150390625), (157.11936950683594, 1837.75048828125), (163.07563781738281, 8619.09375), (179.10800170898438, 2255.152587890625), (181.97947692871094, 1873.264404296875), (187.60313415527344, 2102.024658203125), (196.60989379882812, 8288.7998046875), (197.06382751464844, 9616.7294921875), (199.11457824707031, 2397.468017578125), (208.11604309082031, 3579.573486328125), (212.99728393554688, 2514.7255859375), (217.1234130859375, 11537.3642578125), (221.13359069824219, 4537.8505859375), (221.15391540527344, 2515.840087890625), (238.07431030273438, 3811.314697265625), (238.13880920410156, 3330.69873046875), (238.18023681640625, 10596.83203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RINHRISDQZMBAU-AATRIKPKSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000498110409534,"RINHRISDQZMBAU-AATRIKPKSA-N",106971,"CHEBI:69299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69299","A natural product found in Swertia mileensis. ","C13H12O3",{"$nulls":3},"InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+","RINHRISDQZMBAU-AATRIKPKSA-N",{"$nulls":6},216.078644244,"Swerilactone O","InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3","RINHRISDQZMBAU-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+","RINHRISDQZMBAU-AATRIKPKSA-N",0,1,0,53494395,"http://pubchem.ncbi.nlm.nih.gov/compound/53494395","chebi","Swerilactone O///CHEBI:69299///CHEMBL1817922///5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one",null,106971,"CHEBI:69299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69299","A natural product found in Swertia mileensis. ","C13H12O3",{"$nulls":3},"InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+","RINHRISDQZMBAU-AATRIKPKSA-N",{"$nulls":6},216.078644244,"Swerilactone O","InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3","RINHRISDQZMBAU-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+","RINHRISDQZMBAU-AATRIKPKSA-N",0,1,0,53494395,"http://pubchem.ncbi.nlm.nih.gov/compound/53494395","chebi","Swerilactone O///CHEBI:69299///CHEMBL1817922///5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one",null,6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,6.2]
[239,4.6883332,2346790.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.465446472167969, 1557.0252685546875), (56.965663909912109, 3336.0986328125), (59.050018310546875, 4266.00634765625), (64.131546020507812, 1825.841064453125), (68.681083679199219, 1588.135498046875), (73.207489013671875, 1746.3875732421875), (73.641365051269531, 1703.8729248046875), (81.070648193359375, 4709.73388671875), (81.520736694335938, 1802.76611328125), (84.648399353027344, 1796.0819091796875), (89.060142517089844, 2996.58251953125), (91.054824829101562, 4536.3349609375), (95.086143493652344, 3223.6923828125), (97.991844177246094, 2800.763916015625), (101.61040496826172, 1851.765869140625), (105.03386688232422, 8898.6826171875), (105.30088806152344, 1748.337646484375), (115.12777709960938, 1795.46875), (123.08126068115234, 2254.890625), (130.55984497070312, 2158.980712890625), (133.10113525390625, 2094.954345703125), (138.04959106445312, 2107.572998046875), (141.91264343261719, 2190.489990234375), (144.08062744140625, 4236.79150390625), (157.11936950683594, 1837.75048828125), (163.07563781738281, 8619.09375), (179.10800170898438, 2255.152587890625), (181.97947692871094, 1873.264404296875), (187.60313415527344, 2102.024658203125), (196.60989379882812, 8288.7998046875), (197.06382751464844, 9616.7294921875), (199.11457824707031, 2397.468017578125), (208.11604309082031, 3579.573486328125), (212.99728393554688, 2514.7255859375), (217.1234130859375, 11537.3642578125), (221.13359069824219, 4537.8505859375), (221.15391540527344, 2515.840087890625), (238.07431030273438, 3811.314697265625), (238.13880920410156, 3330.69873046875), (238.18023681640625, 10596.83203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GENWIQAWAHKDHA-WAYWQWQTSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.5091429935E-3,"GENWIQAWAHKDHA-WAYWQWQTSA-N",34299,{"$nulls":3},"C13H12O3","HMDB32656","http://www.hmdb.ca/metabolites/HMDB32656",null,"InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3/b6-5-","GENWIQAWAHKDHA-WAYWQWQTSA-N",{"$nulls":6},216.078644244,"AC1NSY6S","InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3","GENWIQAWAHKDHA-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3/b6-5-","GENWIQAWAHKDHA-WAYWQWQTSA-N",0,1,0,5319497,"http://pubchem.ncbi.nlm.nih.gov/compound/5319497","hmdb","AC1NSY6S///HE209574///6-[(Z)-2-methoxyethenyl]-7-methylchromen-2-one///6-[(Z)-2-methoxyethenyl]-7-methyl-2H-chromen-2-one///(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one///2H-1-BENZOPYRAN-2-ONE, 6-(2-METHOXYETHENYL)-7-METHYL-, (Z)-",null,34299,{"$nulls":3},"C13H12O3","HMDB32656","http://www.hmdb.ca/metabolites/HMDB32656",null,"InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3/b6-5-","GENWIQAWAHKDHA-WAYWQWQTSA-N",{"$nulls":6},216.078644244,"AC1NSY6S","InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3","GENWIQAWAHKDHA-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3/b6-5-","GENWIQAWAHKDHA-WAYWQWQTSA-N",0,1,0,5319497,"http://pubchem.ncbi.nlm.nih.gov/compound/5319497","hmdb","AC1NSY6S///HE209574///6-[(Z)-2-methoxyethenyl]-7-methylchromen-2-one///6-[(Z)-2-methoxyethenyl]-7-methyl-2H-chromen-2-one///(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one///2H-1-BENZOPYRAN-2-ONE, 6-(2-METHOXYETHENYL)-7-METHYL-, (Z)-",null,6204,"D","GenotypeAN2",-30428.6289067,8123.07463358,-3.74594969014,0.0133493472356,"239.0762@6.20",0.213854733652,6.2]
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0.00054857990946]",0.309908990119,"YSXFFLGRZJWNFM-UHFFFAOYSA-N",150201,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3","YSXFFLGRZJWNFM-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112874","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112874",null,344.089602852,"Penduletin","InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3","YSXFFLGRZJWNFM-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3","YSXFFLGRZJWNFM-UHFFFAOYSA-N",0,1,0,5320462,"http://pubchem.ncbi.nlm.nih.gov/compound/5320462","lipidmaps","Penduletin///569-80-2///CHEMBL165509///5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-chromen-4-one///5,4'-Dihydroxy-3,6,7-trimethoxyflavone///AC1NSZHZ///SCHEMBL2217068///CTK1H1732///YSXFFLGRZJWNFM-UHFFFAOYSA-N///BDBM50338973///LMPK12112874///ZINC14644952///HE063467///HE207801///3,6,7-TRIMETHYL-6-HYDROXYKAEMPFEROL///5,4''-dihydroxy-3,6,7-trimethoxyflavanone///W1676///5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one///5-Hydroxy-2-(4-hydroxy-phenyl)-3,6,7-trimethoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-///5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one///5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one #///2-(4-Hydroxyphenyl)-3,6,7-trimethoxy-5-hydroxy-4H-1-benzopyran-4-one (penduletin)",null,150201,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3","YSXFFLGRZJWNFM-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112874","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112874",null,344.089602852,"Penduletin","InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3","YSXFFLGRZJWNFM-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3","YSXFFLGRZJWNFM-UHFFFAOYSA-N",0,1,0,5320462,"http://pubchem.ncbi.nlm.nih.gov/compound/5320462","lipidmaps","Penduletin///569-80-2///CHEMBL165509///5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-chromen-4-one///5,4'-Dihydroxy-3,6,7-trimethoxyflavone///AC1NSZHZ///SCHEMBL2217068///CTK1H1732///YSXFFLGRZJWNFM-UHFFFAOYSA-N///BDBM50338973///LMPK12112874///ZINC14644952///HE063467///HE207801///3,6,7-TRIMETHYL-6-HYDROXYKAEMPFEROL///5,4''-dihydroxy-3,6,7-trimethoxyflavanone///W1676///5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one///5-Hydroxy-2-(4-hydroxy-phenyl)-3,6,7-trimethoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-///5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one///5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one #///2-(4-Hydroxyphenyl)-3,6,7-trimethoxy-5-hydroxy-4H-1-benzopyran-4-one (penduletin)",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.8950785,5257919.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.115093231201172, 2806.367919921875), (59.061092376708984, 17822.47265625), (65.630401611328125, 2910.57373046875), (66.83392333984375, 3368.27880859375), (66.925407409667969, 3388.68212890625), (68.211357116699219, 3910.342041015625), (75.932365417480469, 2720.51953125), (78.087684631347656, 4886.10302734375), (79.977760314941406, 3150.01220703125), (81.986763000488281, 8547.2431640625), (81.991477966308594, 7171.4619140625), (84.362815856933594, 3250.359375), (88.749053955078125, 3003.569580078125), (92.905471801757812, 3461.41943359375), (95.3756103515625, 3025.091796875), (100.63147735595703, 3113.384521484375), (100.81442260742188, 3341.884033203125), (103.28863525390625, 2924.616943359375), (108.65383911132812, 2999.691650390625), (111.54681396484375, 2968.49658203125), (114.49756622314453, 3120.324462890625), (148.05171203613281, 15826.17578125), (149.05975341796875, 4029.77392578125), (151.03932189941406, 4972.0869140625), (167.03471374511719, 3942.234619140625), (208.88282775878906, 6310.60791015625), (215.90147399902344, 4292.58154296875), (224.78109741210938, 3802.677734375), (226.89410400390625, 21047.41015625), (250.31529235839844, 3707.34375), (256.07339477539062, 7989.35595703125), (269.04531860351562, 13058.654296875), (274.34329223632812, 3646.986328125), (280.86819458007812, 52094.19921875), (284.068359375, 369453.71875), (285.07382202148438, 36937.60546875), (285.185791015625, 6274.958984375), (297.042236328125, 4804.05615234375), (301.0738525390625, 5361.33740234375), (303.884033203125, 7340.58349609375), (310.34124755859375, 6521.169921875), (311.3360595703125, 34271.2578125), (312.06338500976562, 580554.0), (313.06765747070312, 62783.66015625), (315.04959106445312, 27239.568359375), (319.34454345703125, 12755.423828125), (319.84515380859375, 6252.62890625), (320.342041015625, 22890.501953125), (321.92984008789062, 3776.2900390625), (329.0657958984375, 20699.943359375), (330.07394409179688, 333455.84375), (331.07711791992188, 32021.6875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WEYVVCKOOFYHRW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.572253559104,"WEYVVCKOOFYHRW-UHFFFAOYSA-N",133398,"CHEBI:38319","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38319","A member of the class of  dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and methyl groups at positions 8 and 9b.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N",{"$nulls":6},344.089602852,"Usnic acid, D-","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N",0,1,0,24211,"http://pubchem.ncbi.nlm.nih.gov/compound/24211","chebi","Usnic acid, D-///d-Usninic acid///(+)-Usnic acid///CHEBI:38319///NSC 5890///EINECS 231-456-0///7562-61-0///2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one///3(9bH)-dibenzofuranone, 2,6-diacetyl-8,9b-dimethyl-1,7,9-trihydroxy-, D-///(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-(2H,9bH)-dibenzofuran-1,3-dione///1,3(2H,9bH)-dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-, (9bR)-///3(9bH)-DIBENZOFURANONE, 2,6-DIACETYL-1,7,9-TRIHYDROXY-8,9b-DIMETHYL-, D-///CHEMBL242022///Usnic acid, (R)-///AC1L2NAC///SCHEMBL1767536///Usnic acid, (R)- (8CI)///CHEMBL1314537///STOCK1N-48367///ICTZCAHDGHPRQR-UHFFFAOYSA-N///WEYVVCKOOFYHRW-UHFFFAOYSA-N///AKOS000281081///MCULE-7220578322///VC30491///NCGC00160165-01///4CN-1077///LS-61097///FT-0627625///2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one///(+)-2,6-Diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzofuran-3(9bH)-one///2,6-Diacetyl-3,7,9-trihydroxy-8,9b-dimethyl-9bH-dibenzofuran-1-one (Usnic acid)///4,10-Diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0(2,7)]trideca-1(13),3,6,9,11-pentaen-5-one///4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,6,10,12-pentaen-5-one",null,133398,"CHEBI:38319","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38319","A member of the class of  dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and methyl groups at positions 8 and 9b.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N",{"$nulls":6},344.089602852,"Usnic acid, D-","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N",0,1,0,24211,"http://pubchem.ncbi.nlm.nih.gov/compound/24211","chebi","Usnic acid, D-///d-Usninic acid///(+)-Usnic acid///CHEBI:38319///NSC 5890///EINECS 231-456-0///7562-61-0///2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one///3(9bH)-dibenzofuranone, 2,6-diacetyl-8,9b-dimethyl-1,7,9-trihydroxy-, D-///(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-(2H,9bH)-dibenzofuran-1,3-dione///1,3(2H,9bH)-dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-, (9bR)-///3(9bH)-DIBENZOFURANONE, 2,6-DIACETYL-1,7,9-TRIHYDROXY-8,9b-DIMETHYL-, D-///CHEMBL242022///Usnic acid, (R)-///AC1L2NAC///SCHEMBL1767536///Usnic acid, (R)- (8CI)///CHEMBL1314537///STOCK1N-48367///ICTZCAHDGHPRQR-UHFFFAOYSA-N///WEYVVCKOOFYHRW-UHFFFAOYSA-N///AKOS000281081///MCULE-7220578322///VC30491///NCGC00160165-01///4CN-1077///LS-61097///FT-0627625///2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one///(+)-2,6-Diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzofuran-3(9bH)-one///2,6-Diacetyl-3,7,9-trihydroxy-8,9b-dimethyl-9bH-dibenzofuran-1-one (Usnic acid)///4,10-Diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0(2,7)]trideca-1(13),3,6,9,11-pentaen-5-one///4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,6,10,12-pentaen-5-one",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.8950785,5257919.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.115093231201172, 2806.367919921875), (59.061092376708984, 17822.47265625), (65.630401611328125, 2910.57373046875), (66.83392333984375, 3368.27880859375), (66.925407409667969, 3388.68212890625), (68.211357116699219, 3910.342041015625), (75.932365417480469, 2720.51953125), (78.087684631347656, 4886.10302734375), (79.977760314941406, 3150.01220703125), (81.986763000488281, 8547.2431640625), (81.991477966308594, 7171.4619140625), (84.362815856933594, 3250.359375), (88.749053955078125, 3003.569580078125), (92.905471801757812, 3461.41943359375), (95.3756103515625, 3025.091796875), (100.63147735595703, 3113.384521484375), (100.81442260742188, 3341.884033203125), (103.28863525390625, 2924.616943359375), (108.65383911132812, 2999.691650390625), (111.54681396484375, 2968.49658203125), (114.49756622314453, 3120.324462890625), (148.05171203613281, 15826.17578125), (149.05975341796875, 4029.77392578125), (151.03932189941406, 4972.0869140625), (167.03471374511719, 3942.234619140625), (208.88282775878906, 6310.60791015625), (215.90147399902344, 4292.58154296875), (224.78109741210938, 3802.677734375), (226.89410400390625, 21047.41015625), (250.31529235839844, 3707.34375), (256.07339477539062, 7989.35595703125), (269.04531860351562, 13058.654296875), (274.34329223632812, 3646.986328125), (280.86819458007812, 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It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).///A trimethoxyflavone that is  quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N",null,"C04444","http://www.genome.jp/dbget-bin/www_bget?C04444","LMPK12112762","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112762","CPD-10510",344.089602852,"Ayanin","InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N",0,1,0,5280682,"http://pubchem.ncbi.nlm.nih.gov/compound/5280682","lipidmaps///wikidata///metacyc///chebi","Ayanin///3,7,4'-Tri-O-methylquercetin///572-32-7///3,7,4'-trimethylquercetin///CHEMBL74898///5,3'-Dihydroxy-3,7,4'-trimethoxyflavone///CHEBI:27825///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one///3',5-Dihydroxy-3,4',7-trimethoxyflavone///AC1NQXF2///SCHEMBL1252843///9106AF///BDBM50064888///LMPK12112762///NSC691652///NSC-691652///3,5-dihydroxy-3,4',7-trimethoxyflavone///HE354698///NCI60_032905///3',5-dihydroxy-3,4',7-trimethoxy-flavone///3'',5-dihydroxy-3,4'',7-trimethoxyflavone///C04444///4H-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4methoxyphenyl)-3,7-dimethoxy-///5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one",null,63188,"CHEBI:77770///CHEBI:27825","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77770///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27825","A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',5-dihydroxy-3,4',7-trimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).///A trimethoxyflavone that is  quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N",null,"C04444","http://www.genome.jp/dbget-bin/www_bget?C04444","LMPK12112762","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112762","CPD-10510",344.089602852,"Ayanin","InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N",0,1,0,5280682,"http://pubchem.ncbi.nlm.nih.gov/compound/5280682","lipidmaps///wikidata///metacyc///chebi","Ayanin///3,7,4'-Tri-O-methylquercetin///572-32-7///3,7,4'-trimethylquercetin///CHEMBL74898///5,3'-Dihydroxy-3,7,4'-trimethoxyflavone///CHEBI:27825///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one///3',5-Dihydroxy-3,4',7-trimethoxyflavone///AC1NQXF2///SCHEMBL1252843///9106AF///BDBM50064888///LMPK12112762///NSC691652///NSC-691652///3,5-dihydroxy-3,4',7-trimethoxyflavone///HE354698///NCI60_032905///3',5-dihydroxy-3,4',7-trimethoxy-flavone///3'',5-dihydroxy-3,4'',7-trimethoxyflavone///C04444///4H-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4methoxyphenyl)-3,7-dimethoxy-///5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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52094.19921875), (284.068359375, 369453.71875), (285.07382202148438, 36937.60546875), (285.185791015625, 6274.958984375), (297.042236328125, 4804.05615234375), (301.0738525390625, 5361.33740234375), (303.884033203125, 7340.58349609375), (310.34124755859375, 6521.169921875), (311.3360595703125, 34271.2578125), (312.06338500976562, 580554.0), (313.06765747070312, 62783.66015625), (315.04959106445312, 27239.568359375), (319.34454345703125, 12755.423828125), (319.84515380859375, 6252.62890625), (320.342041015625, 22890.501953125), (321.92984008789062, 3776.2900390625), (329.0657958984375, 20699.943359375), (330.07394409179688, 333455.84375), (331.07711791992188, 32021.6875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TYZXGIOTNSBKDB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.299854666655,"TYZXGIOTNSBKDB-UHFFFAOYSA-N",119033,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113295","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113295",null,344.089602852,"3,5-Dihydroxy-6,7,8-trimethoxyflavone","InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N",0,1,0,5379262,"http://pubchem.ncbi.nlm.nih.gov/compound/5379262","gnps///lipidmaps","3,5-Dihydroxy-6,7,8-trimethoxyflavone///14221-65-9///3,5-Dihydroxy-6,7,8-trimethoxy-2-phenyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 3,5-dihydroxy-6,7,8-trimethoxy-2-phenyl-///AC1NTEEA///MLS000876763///MEGxp0_000856///CHEMBL1416487///ACon1_000049///CTK4C2995///TYZXGIOTNSBKDB-UHFFFAOYSA-///TYZXGIOTNSBKDB-UHFFFAOYSA-N///HMS2271C05///LMPK12113295///ZINC13130041///NCGC00168843-01///HE193417///SMR000440558///Flavone, 3,5-dihydroxy-6,7,8-trimethoxy-///BRD-K66201857-001-01-2///3,5-dihydroxy-6,7,8-trimethoxy-2-phenylchromen-4-one///3,5-Dihydroxy-6,7,8-trimethoxy-2-phenyl-4H-chromen-4-one #///4H-1-Benzopyran-4-one,3,5-dihydroxy-6,7,8-trimethoxy-2-phenyl-///InChI=1/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3",null,119033,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113295","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113295",null,344.089602852,"3,5-Dihydroxy-6,7,8-trimethoxyflavone","InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N",0,1,0,5379262,"http://pubchem.ncbi.nlm.nih.gov/compound/5379262","gnps///lipidmaps","3,5-Dihydroxy-6,7,8-trimethoxyflavone///14221-65-9///3,5-Dihydroxy-6,7,8-trimethoxy-2-phenyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 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(300.10934448242188, 2823.599609375), (303.88424682617188, 4292.14013671875), (311.33709716796875, 13103.6103515625), (312.0635986328125, 335392.625), (313.06729125976562, 29542.044921875), (313.10833740234375, 17432.322265625), (315.05072021484375, 15876.3056640625), (320.34249877929688, 21682.203125), (327.08807373046875, 10910.1982421875), (328.09002685546875, 3162.071533203125), (329.06561279296875, 14042.3642578125), (330.07412719726562, 193919.671875), (331.07763671875, 16207.7109375), (344.12039184570312, 3574.446044921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VKOSQMWSWLZQPA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.272030286441,"VKOSQMWSWLZQPA-UHFFFAOYSA-N",128412,"CHEBI:3718","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3718","A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","VKOSQMWSWLZQPA-UHFFFAOYSA-N",null,"C10032","http://www.genome.jp/dbget-bin/www_bget?C10032","LMPK12111249","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111249","CPD-15483",344.089602852,"Cirsilineol","InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","VKOSQMWSWLZQPA-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","VKOSQMWSWLZQPA-UHFFFAOYSA-N",0,1,0,162464,"http://pubchem.ncbi.nlm.nih.gov/compound/162464","lipidmaps///wikidata///metacyc///chebi","Cirsilineol///Eupatrin///Anisomelin///Cirsileneol///Fastigenin///41365-32-6///4',5-Dihydroxy-3',6,7-trimethoxyflavone///5,4'-Dihydroxy-6,7,3'-trimethoxyflavone///CHEBI:3718///NSC633556///5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one///AC1L4RBX///AC1Q6AIF///UNII-08DZZ529FE///08DZZ529FE///CHEMBL487213///SCHEMBL2045672///CTK4I4749///VKOSQMWSWLZQPA-UHFFFAOYSA-N///ZINC338331///AR-1F8378///AR-1F8379///BDBM50412272///LMPK12111249///NSC-633556///4,5-Dihydroxy-3,6,7-trimethoxyflavone///HE342184///C10032///Cirsilineol (5,4'-dihydroxy-6,7,3'-trimethoxyflavone)///5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one///5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one///5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-///5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one",null,128412,"CHEBI:3718","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3718","A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","VKOSQMWSWLZQPA-UHFFFAOYSA-N",null,"C10032","http://www.genome.jp/dbget-bin/www_bget?C10032","LMPK12111249","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111249","CPD-15483",344.089602852,"Cirsilineol","InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","VKOSQMWSWLZQPA-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","VKOSQMWSWLZQPA-UHFFFAOYSA-N",0,1,0,162464,"http://pubchem.ncbi.nlm.nih.gov/compound/162464","lipidmaps///wikidata///metacyc///chebi","Cirsilineol///Eupatrin///Anisomelin///Cirsileneol///Fastigenin///41365-32-6///4',5-Dihydroxy-3',6,7-trimethoxyflavone///5,4'-Dihydroxy-6,7,3'-trimethoxyflavone///CHEBI:3718///NSC633556///5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one///AC1L4RBX///AC1Q6AIF///UNII-08DZZ529FE///08DZZ529FE///CHEMBL487213///SCHEMBL2045672///CTK4I4749///VKOSQMWSWLZQPA-UHFFFAOYSA-N///ZINC338331///AR-1F8378///AR-1F8379///BDBM50412272///LMPK12111249///NSC-633556///4,5-Dihydroxy-3,6,7-trimethoxyflavone///HE342184///C10032///Cirsilineol (5,4'-dihydroxy-6,7,3'-trimethoxyflavone)///5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one///5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one///5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-///5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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7170///NSC5889///NSC5890///NSC8517///2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyl-1,3(2H,9bH)-dibenzofurandione///EINECS 204-740-7///1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///BRN 1299865///AI3-50457///2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bh)-dione///2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione///2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione///1,3-(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///2,6-Diacetyl-1,2,3,9b-tetrahydro-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione///11024-93-4///usneine///usninic acie///Spectrum_000177///(+/-)-Usnic acid///AC1L1KTE///Spectrum2_000744///Spectrum3_001195///Spectrum4_001811///Spectrum5_000541///USNIC ACID, (D)///USNIC ACID, (L)///(.+/-.)-Usnic acid///AC1Q5D8D///BSPBio_002869///KBioGR_002446///KBioSS_000657///DivK1c_001009///SCHEMBL177774///SPBio_000728///CHEMBL1375951///CTK8B2970///HMS503I19///KBio1_001009///KBio2_000657///KBio2_003225///KBio2_005793///KBio3_002369///CUCUKLJLRRAKFN-UHFFFAOYSA-N///NINDS_001009///D-USNIC ACID (+490)///NSC-5889///NSC-5890///NSC-8517///ANW-41521///AR-1L8094///BBL009902///CCG-40251///STK801335///AKOS005613032///SDCCGMLS-0066516.P001///IDI1_001009///NCGC00094823-01///NCGC00094823-02///NCGC00094823-03///AK321967///AN-22965///DR001711///LS-61059///NCI60_004436///NCI60_004437///PL043682///SC-19538///FT-0605175///N1388///U0023///X1246///35884P///A805384///Q-100111///I14-18000///WLN: T B656 CV EV HO FU BHT & JB1 DV1 KQ L1 MQ///1,3(2H,9bH)-Dibenzofurandione,2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///1,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///2,6-diethanoyl-8,9b-dimethyl-7,9-bis(oxidanyl)dibenzofuran-1,3-dione///Dibenzofuran-1,9bH)-dione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///(+/-)-1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///(9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bH)-dione///2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bh)-dione #///17669-01-1///1946-70-9///2,6-Diacetyl-1,2,3,9b-tetrahydro-7,9-dihydroxy-8,9b-dimethyldiben- zofuran-1,3-dione/ Usno///21987-06-4///4,10-DIACETYL-11,13-DIHYDROXY-2,12-DIMETHYL-8-OXATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),6,10,12-TETRAENE-3,5-DIONE///510-03-2",null,18535,"CHEBI:2264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2264",null,"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3","CUCUKLJLRRAKFN-UHFFFAOYSA-N",null,"C05153","http://www.genome.jp/dbget-bin/www_bget?C05153",{"$nulls":3},344.089602852,"usnic acid","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3","CUCUKLJLRRAKFN-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3","CUCUKLJLRRAKFN-UHFFFAOYSA-N",0,1,0,5646,"http://pubchem.ncbi.nlm.nih.gov/compound/5646","chebi///wikidata","usnic acid///125-46-2///Usniacin///Usno///Usinic acid///L-Usnic acid///Usnic acid derivative///Usninsaeure [German]///(+-)-Uanic acid///7-Hydroxy-(S)-usnate///C18H16O7///NSC 8517///CCRIS 5518///CHEBI:2264///HSDB 7170///NSC5889///NSC5890///NSC8517///2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyl-1,3(2H,9bH)-dibenzofurandione///EINECS 204-740-7///1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///BRN 1299865///AI3-50457///2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bh)-dione///2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione///2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione///1,3-(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///2,6-Diacetyl-1,2,3,9b-tetrahydro-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione///11024-93-4///usneine///usninic acie///Spectrum_000177///(+/-)-Usnic acid///AC1L1KTE///Spectrum2_000744///Spectrum3_001195///Spectrum4_001811///Spectrum5_000541///USNIC ACID, (D)///USNIC ACID, (L)///(.+/-.)-Usnic acid///AC1Q5D8D///BSPBio_002869///KBioGR_002446///KBioSS_000657///DivK1c_001009///SCHEMBL177774///SPBio_000728///CHEMBL1375951///CTK8B2970///HMS503I19///KBio1_001009///KBio2_000657///KBio2_003225///KBio2_005793///KBio3_002369///CUCUKLJLRRAKFN-UHFFFAOYSA-N///NINDS_001009///D-USNIC ACID (+490)///NSC-5889///NSC-5890///NSC-8517///ANW-41521///AR-1L8094///BBL009902///CCG-40251///STK801335///AKOS005613032///SDCCGMLS-0066516.P001///IDI1_001009///NCGC00094823-01///NCGC00094823-02///NCGC00094823-03///AK321967///AN-22965///DR001711///LS-61059///NCI60_004436///NCI60_004437///PL043682///SC-19538///FT-0605175///N1388///U0023///X1246///35884P///A805384///Q-100111///I14-18000///WLN: T B656 CV EV HO FU BHT & JB1 DV1 KQ L1 MQ///1,3(2H,9bH)-Dibenzofurandione,2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///1,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///2,6-diethanoyl-8,9b-dimethyl-7,9-bis(oxidanyl)dibenzofuran-1,3-dione///Dibenzofuran-1,9bH)-dione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///(+/-)-1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-///(9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bH)-dione///2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bh)-dione #///17669-01-1///1946-70-9///2,6-Diacetyl-1,2,3,9b-tetrahydro-7,9-dihydroxy-8,9b-dimethyldiben- zofuran-1,3-dione/ Usno///21987-06-4///4,10-DIACETYL-11,13-DIHYDROXY-2,12-DIMETHYL-8-OXATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),6,10,12-TETRAENE-3,5-DIONE///510-03-2",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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(328.11868286132812, 5329.705078125), (329.06625366210938, 504939.40625), (330.07363891601562, 327407.53125), (331.07785034179688, 23440.73046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KRFBMPVGAYGGJE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.243160282847,"KRFBMPVGAYGGJE-UHFFFAOYSA-N",63644,"CHEBI:7545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7545","A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3","KRFBMPVGAYGGJE-UHFFFAOYSA-N",null,"C10111","http://www.genome.jp/dbget-bin/www_bget?C10111","LMPK12111442","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111442","CPD-15468",344.089602852,"Nevadensin","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3","KRFBMPVGAYGGJE-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3","KRFBMPVGAYGGJE-UHFFFAOYSA-N",0,1,0,160921,"http://pubchem.ncbi.nlm.nih.gov/compound/160921","chebi///lipidmaps///metacyc","Nevadensin///Lysionotin///nebadensin///Ethoxychelerythrine///CHEBI:7545///152743-19-6///10176-66-6///5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-///5,7-Dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one///Nevadensin A///AC1Q6AJK///Ambotz7500082///AC1L4OH4///CHEMBL312073///MEGxp0_001862///SCHEMBL2178589///ACon0_001112///ACon1_000159///BDBM84985///ZINC898952///AR-1K6781///AR-1K6782///LMPK12111442///ZINC00898952///MCULE-7781663184///5,7-hydroxy-4',6,8-trimethoxyflavone///NCGC00180824-01///5,7-dihydroxy-6,8,4'-trimethoxyflavone///BT000557///HE019455///HE289785///HE313914///FT-0697734///X1181///flavone, 5,7-dihydroxy-4',6,8-trimethoxy-///C10111///W-2313///BRD-K52406168-001-01-7",null,63644,"CHEBI:7545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7545","A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3","KRFBMPVGAYGGJE-UHFFFAOYSA-N",null,"C10111","http://www.genome.jp/dbget-bin/www_bget?C10111","LMPK12111442","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111442","CPD-15468",344.089602852,"Nevadensin","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3","KRFBMPVGAYGGJE-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3","KRFBMPVGAYGGJE-UHFFFAOYSA-N",0,1,0,160921,"http://pubchem.ncbi.nlm.nih.gov/compound/160921","chebi///lipidmaps///metacyc","Nevadensin///Lysionotin///nebadensin///Ethoxychelerythrine///CHEBI:7545///152743-19-6///10176-66-6///5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-///5,7-Dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one///Nevadensin A///AC1Q6AJK///Ambotz7500082///AC1L4OH4///CHEMBL312073///MEGxp0_001862///SCHEMBL2178589///ACon0_001112///ACon1_000159///BDBM84985///ZINC898952///AR-1K6781///AR-1K6782///LMPK12111442///ZINC00898952///MCULE-7781663184///5,7-hydroxy-4',6,8-trimethoxyflavone///NCGC00180824-01///5,7-dihydroxy-6,8,4'-trimethoxyflavone///BT000557///HE019455///HE289785///HE313914///FT-0697734///X1181///flavone, 5,7-dihydroxy-4',6,8-trimethoxy-///C10111///W-2313///BRD-K52406168-001-01-7",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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(161.06027221679688, 8230.0009765625), (175.07647705078125, 4111.9375), (181.04962158203125, 31882.009765625), (182.05386352539062, 29605.080078125), (183.05372619628906, 5174.1923828125), (193.08688354492188, 6998.88427734375), (208.88346862792969, 12941.0986328125), (226.89483642578125, 8789.5087890625), (256.07177734375, 3841.6708984375), (280.86859130859375, 32922.89453125), (284.06808471679688, 103650.421875), (285.07330322265625, 6637.2421875), (287.05535888671875, 8560.8525390625), (299.0528564453125, 3630.689208984375), (300.06402587890625, 6122.21826171875), (301.07086181640625, 45602.7890625), (302.07821655273438, 4309.21044921875), (303.88333129882812, 7873.65087890625), (310.33547973632812, 3999.779541015625), (311.33721923828125, 8529.234375), (313.07192993164062, 7514.158203125), (313.10580444335938, 3968.076904296875), (315.04974365234375, 55447.7421875), (316.05844116210938, 37351.51171875), (320.34271240234375, 17479.486328125), (326.0950927734375, 5361.10009765625), (328.11868286132812, 5329.705078125), (329.06625366210938, 504939.40625), (330.07363891601562, 327407.53125), (331.07785034179688, 23440.73046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KLAOKWJLUQKWIF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.240873676043,"KLAOKWJLUQKWIF-UHFFFAOYSA-N",62105,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","KLAOKWJLUQKWIF-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111239","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111239",null,344.089602852,"Eupatorin","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","KLAOKWJLUQKWIF-UHFFFAOYSA-N",0,1,0,97214,"http://pubchem.ncbi.nlm.nih.gov/compound/97214","lipidmaps///wikidata","Eupatorin///855-96-9///3',5-Dihydroxy-4',6,7-trimethoxyflavone///Eupatorine///5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one///NSC 106402///UNII-3J474AV6MY///CHEMBL487402///5,3'-Dihydroxy-6,7,4'-trimethoxyflavone///ST50331588///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one///5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4h-chromen-4-on///92079-08-8///Kinome_3214///Spectrum_001037///SpecPlus_000923///AC1Q6AIH///Spectrum2_000456///Spectrum4_001833///Spectrum5_000625///3',6,7-trimethoxyflavone///AC1L3Y1I///KBioGR_002532///KBioSS_001517///DivK1c_007019///SCHEMBL555597///SPBio_000532///3J474AV6MY///ZINC1412///ACon1_001351///CTK8D4716///KBio1_001963///KBio2_001517///KBio2_004085///KBio2_006653///KLAOKWJLUQKWIF-UHFFFAOYSA-N///HMS3262O20///Tox21_500799///AR-1G8422///BDBM50344054///CCG-38698///LMPK12111239///MFCD00016929///NSC106402///ZINC00001412///4H-1-Benzopyran-4-one,7-dimethoxy-///AKOS015856247///6-Methoxyluteolin 4',7-dimethyl ether///MCULE-7438854859///6-methoxyluteolin-4'',7-dimethyl ether///NCGC00180598-01///NCGC00261484-01///4CN-1494///AJ-08019///AK112334///Flavone,5-dihydroxy-4',6,7-trimethoxy-///HE016515///HE207795///HE207796///ZB000328///TR-026736///FT-0614615///ST24044768///W1625///3'',5-dihydroxy-4'',6,7-trimethoxy flavone///Flavone, 3',5-dihydroxy-4',6,7-trimethoxy-///A1-01414///Flavone, 3',5-dihydroxy-4',6,7-trimethoxy- (8CI)///I14-111109///5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-///4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy- (9CI)",null,62105,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","KLAOKWJLUQKWIF-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111239","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111239",null,344.089602852,"Eupatorin","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","KLAOKWJLUQKWIF-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3","KLAOKWJLUQKWIF-UHFFFAOYSA-N",0,1,0,97214,"http://pubchem.ncbi.nlm.nih.gov/compound/97214","lipidmaps///wikidata","Eupatorin///855-96-9///3',5-Dihydroxy-4',6,7-trimethoxyflavone///Eupatorine///5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one///NSC 106402///UNII-3J474AV6MY///CHEMBL487402///5,3'-Dihydroxy-6,7,4'-trimethoxyflavone///ST50331588///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one///5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4h-chromen-4-on///92079-08-8///Kinome_3214///Spectrum_001037///SpecPlus_000923///AC1Q6AIH///Spectrum2_000456///Spectrum4_001833///Spectrum5_000625///3',6,7-trimethoxyflavone///AC1L3Y1I///KBioGR_002532///KBioSS_001517///DivK1c_007019///SCHEMBL555597///SPBio_000532///3J474AV6MY///ZINC1412///ACon1_001351///CTK8D4716///KBio1_001963///KBio2_001517///KBio2_004085///KBio2_006653///KLAOKWJLUQKWIF-UHFFFAOYSA-N///HMS3262O20///Tox21_500799///AR-1G8422///BDBM50344054///CCG-38698///LMPK12111239///MFCD00016929///NSC106402///ZINC00001412///4H-1-Benzopyran-4-one,7-dimethoxy-///AKOS015856247///6-Methoxyluteolin 4',7-dimethyl ether///MCULE-7438854859///6-methoxyluteolin-4'',7-dimethyl ether///NCGC00180598-01///NCGC00261484-01///4CN-1494///AJ-08019///AK112334///Flavone,5-dihydroxy-4',6,7-trimethoxy-///HE016515///HE207795///HE207796///ZB000328///TR-026736///FT-0614615///ST24044768///W1625///3'',5-dihydroxy-4'',6,7-trimethoxy flavone///Flavone, 3',5-dihydroxy-4',6,7-trimethoxy-///A1-01414///Flavone, 3',5-dihydroxy-4',6,7-trimethoxy- (8CI)///I14-111109///5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-///4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy- (9CI)",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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[345,3.6918403,6548825.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(71.658554077148438, 3217.216064453125), (72.70562744140625, 3252.474853515625), (74.508735656738281, 3185.549560546875), (84.232131958007812, 4322.146484375), (88.388931274414062, 4424.44091796875), (125.9737548828125, 3489.1552734375), (129.75218200683594, 3984.451171875), (133.06489562988281, 3517.1064453125), (137.0601806640625, 5612.8525390625), (151.03921508789062, 8273.787109375), (153.07893371582031, 8303.9736328125), (161.06027221679688, 8230.0009765625), (175.07647705078125, 4111.9375), (181.04962158203125, 31882.009765625), (182.05386352539062, 29605.080078125), (183.05372619628906, 5174.1923828125), (193.08688354492188, 6998.88427734375), (208.88346862792969, 12941.0986328125), (226.89483642578125, 8789.5087890625), (256.07177734375, 3841.6708984375), (280.86859130859375, 32922.89453125), (284.06808471679688, 103650.421875), (285.07330322265625, 6637.2421875), (287.05535888671875, 8560.8525390625), (299.0528564453125, 3630.689208984375), (300.06402587890625, 6122.21826171875), (301.07086181640625, 45602.7890625), (302.07821655273438, 4309.21044921875), (303.88333129882812, 7873.65087890625), (310.33547973632812, 3999.779541015625), (311.33721923828125, 8529.234375), (313.07192993164062, 7514.158203125), (313.10580444335938, 3968.076904296875), (315.04974365234375, 55447.7421875), (316.05844116210938, 37351.51171875), (320.34271240234375, 17479.486328125), (326.0950927734375, 5361.10009765625), (328.11868286132812, 5329.705078125), (329.06625366210938, 504939.40625), (330.07363891601562, 327407.53125), (331.07785034179688, 23440.73046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GONMHOQVFDWXLV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.169754027901,"GONMHOQVFDWXLV-UHFFFAOYSA-N",36763,"CHEBI:66057","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66057","A member of the class of xanthones that is 2,3,6,8-tetrahydroxyxanthone substituted by a 2-hydroxy-3-methylbut-3-enyl group at position 1. Isolated from the aerial parts of Hypericum scabrum, it exhibits cytotoxicity for human tumour cells.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-7(2)10(20)5-9-15-14(6-12(22)17(9)23)25-13-4-8(19)3-11(21)16(13)18(15)24/h3-4,6,10,19-23H,1,5H2,2H3","GONMHOQVFDWXLV-UHFFFAOYSA-N",{"$nulls":6},344.089602852,"hyperxanthone C","InChI=1S/C18H16O7/c1-7(2)10(20)5-9-15-14(6-12(22)17(9)23)25-13-4-8(19)3-11(21)16(13)18(15)24/h3-4,6,10,19-23H,1,5H2,2H3","GONMHOQVFDWXLV-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-7(2)10(20)5-9-15-14(6-12(22)17(9)23)25-13-4-8(19)3-11(21)16(13)18(15)24/h3-4,6,10,19-23H,1,5H2,2H3","GONMHOQVFDWXLV-UHFFFAOYSA-N",0,1,0,11302345,"http://pubchem.ncbi.nlm.nih.gov/compound/11302345","chebi","hyperxanthone C///CHEBI:66057///CHEMBL484835///1,3,6,7-tetrahydroxy-8-(2-hydroxy-3-methyl-3-butenyl)xanthone///2,3,6,8-tetrahydroxy-1-(2-hydroxy-3-methylbut-3-en-1-yl)-9H-xanthen-9-one",null,36763,"CHEBI:66057","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66057","A member of the class of xanthones that is 2,3,6,8-tetrahydroxyxanthone substituted by a 2-hydroxy-3-methylbut-3-enyl group at position 1. Isolated from the aerial parts of Hypericum scabrum, it exhibits cytotoxicity for human tumour cells.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-7(2)10(20)5-9-15-14(6-12(22)17(9)23)25-13-4-8(19)3-11(21)16(13)18(15)24/h3-4,6,10,19-23H,1,5H2,2H3","GONMHOQVFDWXLV-UHFFFAOYSA-N",{"$nulls":6},344.089602852,"hyperxanthone C","InChI=1S/C18H16O7/c1-7(2)10(20)5-9-15-14(6-12(22)17(9)23)25-13-4-8(19)3-11(21)16(13)18(15)24/h3-4,6,10,19-23H,1,5H2,2H3","GONMHOQVFDWXLV-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-7(2)10(20)5-9-15-14(6-12(22)17(9)23)25-13-4-8(19)3-11(21)16(13)18(15)24/h3-4,6,10,19-23H,1,5H2,2H3","GONMHOQVFDWXLV-UHFFFAOYSA-N",0,1,0,11302345,"http://pubchem.ncbi.nlm.nih.gov/compound/11302345","chebi","hyperxanthone C///CHEBI:66057///CHEMBL484835///1,3,6,7-tetrahydroxy-8-(2-hydroxy-3-methyl-3-butenyl)xanthone///2,3,6,8-tetrahydroxy-1-(2-hydroxy-3-methylbut-3-en-1-yl)-9H-xanthen-9-one",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6918403,6548825.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(71.658554077148438, 3217.216064453125), (72.70562744140625, 3252.474853515625), (74.508735656738281, 3185.549560546875), (84.232131958007812, 4322.146484375), (88.388931274414062, 4424.44091796875), (125.9737548828125, 3489.1552734375), (129.75218200683594, 3984.451171875), (133.06489562988281, 3517.1064453125), (137.0601806640625, 5612.8525390625), (151.03921508789062, 8273.787109375), (153.07893371582031, 8303.9736328125), (161.06027221679688, 8230.0009765625), (175.07647705078125, 4111.9375), (181.04962158203125, 31882.009765625), (182.05386352539062, 29605.080078125), (183.05372619628906, 5174.1923828125), (193.08688354492188, 6998.88427734375), (208.88346862792969, 12941.0986328125), (226.89483642578125, 8789.5087890625), (256.07177734375, 3841.6708984375), (280.86859130859375, 32922.89453125), (284.06808471679688, 103650.421875), (285.07330322265625, 6637.2421875), (287.05535888671875, 8560.8525390625), (299.0528564453125, 3630.689208984375), (300.06402587890625, 6122.21826171875), (301.07086181640625, 45602.7890625), (302.07821655273438, 4309.21044921875), (303.88333129882812, 7873.65087890625), (310.33547973632812, 3999.779541015625), (311.33721923828125, 8529.234375), (313.07192993164062, 7514.158203125), (313.10580444335938, 3968.076904296875), (315.04974365234375, 55447.7421875), (316.05844116210938, 37351.51171875), (320.34271240234375, 17479.486328125), (326.0950927734375, 5361.10009765625), (328.11868286132812, 5329.705078125), (329.06625366210938, 504939.40625), (330.07363891601562, 327407.53125), (331.07785034179688, 23440.73046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SAMBWAJRKKEEOR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.236836563574,"SAMBWAJRKKEEOR-UHFFFAOYSA-N",111526,"CHEBI:35047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35047","A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'.","C18H16O7","HMDB37600","http://www.hmdb.ca/metabolites/HMDB37600",null,"InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N",null,"C14476","http://www.genome.jp/dbget-bin/www_bget?C14476","LMPK12111447","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111447",null,344.089602852,"Xanthomicrol","InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N",0,1,0,73207,"http://pubchem.ncbi.nlm.nih.gov/compound/73207","chebi///lipidmaps///hmdb","Xanthomicrol///4',5-dihydroxy-6,7,8-trimethoxyflavone///16545-23-6///CHEMBL476121///CHEBI:35047///5,4'-DIHYDROXY-6,7,8-TRIMETHOXYFLAVONE///4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-///AC1L2JGB///UNII-3IN82Y8CAA///AC1Q6AJ4///3IN82Y8CAA///SCHEMBL6257160///ACon1_000922///CTK4D2076///NSC79323///ZINC1724067///AR-1F8384///BDBM50412279///LMPK12111447///NSC 79323///NCGC00169227-01///HE207802///LS-193898///C14476///BRD-K34022850-001-01-8///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-chromen-4-one///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one///4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-///5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one",null,111526,"CHEBI:35047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35047","A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'.","C18H16O7","HMDB37600","http://www.hmdb.ca/metabolites/HMDB37600",null,"InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N",null,"C14476","http://www.genome.jp/dbget-bin/www_bget?C14476","LMPK12111447","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111447",null,344.089602852,"Xanthomicrol","InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N",0,1,0,73207,"http://pubchem.ncbi.nlm.nih.gov/compound/73207","chebi///lipidmaps///hmdb","Xanthomicrol///4',5-dihydroxy-6,7,8-trimethoxyflavone///16545-23-6///CHEMBL476121///CHEBI:35047///5,4'-DIHYDROXY-6,7,8-TRIMETHOXYFLAVONE///4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-///AC1L2JGB///UNII-3IN82Y8CAA///AC1Q6AJ4///3IN82Y8CAA///SCHEMBL6257160///ACon1_000922///CTK4D2076///NSC79323///ZINC1724067///AR-1F8384///BDBM50412279///LMPK12111447///NSC 79323///NCGC00169227-01///HE207802///LS-193898///C14476///BRD-K34022850-001-01-8///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-chromen-4-one///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one///4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-///5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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(161.06027221679688, 8230.0009765625), (175.07647705078125, 4111.9375), (181.04962158203125, 31882.009765625), (182.05386352539062, 29605.080078125), (183.05372619628906, 5174.1923828125), (193.08688354492188, 6998.88427734375), (208.88346862792969, 12941.0986328125), (226.89483642578125, 8789.5087890625), (256.07177734375, 3841.6708984375), (280.86859130859375, 32922.89453125), (284.06808471679688, 103650.421875), (285.07330322265625, 6637.2421875), (287.05535888671875, 8560.8525390625), (299.0528564453125, 3630.689208984375), (300.06402587890625, 6122.21826171875), (301.07086181640625, 45602.7890625), (302.07821655273438, 4309.21044921875), (303.88333129882812, 7873.65087890625), (310.33547973632812, 3999.779541015625), (311.33721923828125, 8529.234375), (313.07192993164062, 7514.158203125), (313.10580444335938, 3968.076904296875), (315.04974365234375, 55447.7421875), (316.05844116210938, 37351.51171875), (320.34271240234375, 17479.486328125), (326.0950927734375, 5361.10009765625), (328.11868286132812, 5329.705078125), (329.06625366210938, 504939.40625), (330.07363891601562, 327407.53125), (331.07785034179688, 23440.73046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WEYVVCKOOFYHRW-GOSISDBHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.36327497727,"WEYVVCKOOFYHRW-GOSISDBHSA-N",133393,"CHEBI:57266///CHEBI:122","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57266///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:122","Dianion of ()-usnic acid.///The ()-enantiomer of usnic acid.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1","WEYVVCKOOFYHRW-GOSISDBHSA-N",null,"C10101","http://www.genome.jp/dbget-bin/www_bget?C10101","LMPK13060002","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK13060002","CPD-7411",344.089602852,"(+)-Usnic acid","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1","WEYVVCKOOFYHRW-GOSISDBHSA-N",0,1,0,442614,"http://pubchem.ncbi.nlm.nih.gov/compound/442614","chebi///lipidmaps///metacyc","(+)-Usnic acid///(+)-Usniacin///(-)-Usnic acid///(S)-Usnic acid///7562-61-0///(S)-usnate///CHEBI:122///(9bR)-2,6-diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-3(9bH)-one///(+)-Usniacin(D-Usnic acid)///D-Usnic acid, 7562-61-0///(+)-Usnic acid from Usnea dasypoga///STK523900///(+)-Usniacin,  D-Usnic acid///2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3(2H,9bH)-dione///S2252_Selleck///AC1L9D3B///MLS006011829///UNII-5HYW08F205///329967_ALDRICH///CHEMBL461903///CHEMBL1454474///SCHEMBL10076307///SCHEMBL14029477///94480_FLUKA///5HYW08F205///ZINC135467///(9aR)-4,8-diacetyl-1,3,9-trihydroxy-2,9a-dimethyl-7-oxo-9a-hydrobenzo[2,1-d]be nzo[b]furan///TNP00338///CU0011///LMPK13060002///MFCD00016878///SBB006458///ZINC53007741///AKOS005174867///CCG-208150///CCG-208515///MCULE-2548080738///MCULE-2648148615///SMP1_000308///NCGC00017388-01///NCGC00017388-02///NCGC00017388-03///NCGC00142542-01///NCGC00142542-02///PL001443///SC-19718///SMR003325592///(+)-Usniacin-Supplied by Selleck Chemicals///AB0109671///FT-0636008",null,133393,"CHEBI:57266///CHEBI:122","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57266///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:122","Dianion of ()-usnic acid.///The ()-enantiomer of usnic acid.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1","WEYVVCKOOFYHRW-GOSISDBHSA-N",null,"C10101","http://www.genome.jp/dbget-bin/www_bget?C10101","LMPK13060002","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK13060002","CPD-7411",344.089602852,"(+)-Usnic acid","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1","WEYVVCKOOFYHRW-GOSISDBHSA-N",0,1,0,442614,"http://pubchem.ncbi.nlm.nih.gov/compound/442614","chebi///lipidmaps///metacyc","(+)-Usnic acid///(+)-Usniacin///(-)-Usnic acid///(S)-Usnic acid///7562-61-0///(S)-usnate///CHEBI:122///(9bR)-2,6-diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-3(9bH)-one///(+)-Usniacin(D-Usnic acid)///D-Usnic acid, 7562-61-0///(+)-Usnic acid from Usnea dasypoga///STK523900///(+)-Usniacin,  D-Usnic acid///2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3(2H,9bH)-dione///S2252_Selleck///AC1L9D3B///MLS006011829///UNII-5HYW08F205///329967_ALDRICH///CHEMBL461903///CHEMBL1454474///SCHEMBL10076307///SCHEMBL14029477///94480_FLUKA///5HYW08F205///ZINC135467///(9aR)-4,8-diacetyl-1,3,9-trihydroxy-2,9a-dimethyl-7-oxo-9a-hydrobenzo[2,1-d]be nzo[b]furan///TNP00338///CU0011///LMPK13060002///MFCD00016878///SBB006458///ZINC53007741///AKOS005174867///CCG-208150///CCG-208515///MCULE-2548080738///MCULE-2648148615///SMP1_000308///NCGC00017388-01///NCGC00017388-02///NCGC00017388-03///NCGC00142542-01///NCGC00142542-02///PL001443///SC-19718///SMR003325592///(+)-Usniacin-Supplied by Selleck Chemicals///AB0109671///FT-0636008",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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(328.11868286132812, 5329.705078125), (329.06625366210938, 504939.40625), (330.07363891601562, 327407.53125), (331.07785034179688, 23440.73046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TWMBFWDMMIGYEO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.240403660273,"TWMBFWDMMIGYEO-UHFFFAOYSA-N",118466,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3","TWMBFWDMMIGYEO-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112768","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112768",null,344.089602852,"14549-84-9","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3","TWMBFWDMMIGYEO-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3","TWMBFWDMMIGYEO-UHFFFAOYSA-N",0,1,0,5383438,"http://pubchem.ncbi.nlm.nih.gov/compound/5383438","lipidmaps","14549-84-9///UNII-429X56Q8K5///Quercetin 3,3',4'-trimethyl ether///NSC-168804///5,7-Dihydroxy-3,3',4'-trimethoxyflavone///2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-3-methoxy-chromen-4-one///2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one///2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one///NSC168804///AC1NTLE6///5,3',4'-trimethoxy flavone///CHEMBL350720///SCHEMBL1252875///CTK4C4573///TWMBFWDMMIGYEO-UHFFFAOYSA-N///ZINC6018685///LMPK12112768///ZINC06018685///AKOS015963920///429X56Q8K5///NSC 168804///AK387724///HE063465///HE181238///KB-221451///5,7-Dihydroxy-3,3',4'-trimethoxy flavone///2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one///2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-chromen-4-one///4H-1-Benzopyran-4-one,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-///5,7-dihydroxy-3-methoxy-2-(3,4-dimethoxyphenyl)-4H-chromen-4-one///4H-1-Benzopyran-4-one,2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-///4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy- 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phosphate///[(1S,4R)-4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate///129895-88-1///6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1R,4S)-4-((phosphonooxy)methyl)-2-cyclopenten-1-yl)-///6H-Purin-6-one, 2-amino-1,9-dihydro-9-(4-((phosphonooxy)methyl)-2-cyclopenten-1-yl)-, (1R-cis)-",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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(161.06027221679688, 8230.0009765625), (175.07647705078125, 4111.9375), (181.04962158203125, 31882.009765625), (182.05386352539062, 29605.080078125), (183.05372619628906, 5174.1923828125), (193.08688354492188, 6998.88427734375), (208.88346862792969, 12941.0986328125), (226.89483642578125, 8789.5087890625), (256.07177734375, 3841.6708984375), (280.86859130859375, 32922.89453125), (284.06808471679688, 103650.421875), (285.07330322265625, 6637.2421875), (287.05535888671875, 8560.8525390625), (299.0528564453125, 3630.689208984375), (300.06402587890625, 6122.21826171875), (301.07086181640625, 45602.7890625), (302.07821655273438, 4309.21044921875), (303.88333129882812, 7873.65087890625), (310.33547973632812, 3999.779541015625), (311.33721923828125, 8529.234375), (313.07192993164062, 7514.158203125), (313.10580444335938, 3968.076904296875), (315.04974365234375, 55447.7421875), (316.05844116210938, 37351.51171875), (320.34271240234375, 17479.486328125), (326.0950927734375, 5361.10009765625), (328.11868286132812, 5329.705078125), (329.06625366210938, 504939.40625), (330.07363891601562, 327407.53125), (331.07785034179688, 23440.73046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZRDUSMYWDRPZRM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00015963280663,"ZRDUSMYWDRPZRM-UHFFFAOYSA-N",156328,"CHEBI:83366","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83366","An enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb.","C15H18N2O6",{"$nulls":3},"InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N",{"$nulls":6},322.116486296,"BINAPACRYL","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N",0,1,0,10234,"http://pubchem.ncbi.nlm.nih.gov/compound/10234","chebi///wikidata","BINAPACRYL///Dapacryl///Dinapacryl///Morocide///Morrocid///Acricid///Endosan///Ambox///Dinoseb methacrylate///Niagara 9044///485-31-4///Caswell No. 086///HOE 2784 OA///Dinoseb, 3,3-dimethylacryl ester///FMC 9044///HOE 2784///NIA 9044///ENT 25,793///2-sec-Butyl-4,6-dinitrophenyl senecioate///Binapacryl [ANSI:BSI:ISO]///2-(1-Methylpropyl)-4,6-dinitrophenyl 3-methyl-2-butenoate///CHEBI:83366///HSDB 1518///2,4-Dinitro-6-sec-butylphenyl 2-methylcrotonate///2-sec-Butyl-4,6-dinitrophenyl 3-methylcrotonate///2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester///EINECS 207-612-9///2-sec-Butyl-4,6-dinitrophenyl 3-methyl-2-butenoate///2-sec-Butyl-4,6-dinitrophenyl-3,3-dimethylacrylate///4,6-Dinitrophenyl-2-sec-butyl-3-methyl-2-butenonate///Phenol, 2-sec-butyl-4,6-dinitro-, 3-methylcrotonate///EPA Pesticide Chemical Code 012201///BRN 2013712///3-Methylcrotonic acid 2-sec-butyl-4,6-dinitrophenyl ester///3,3-Dimethylacrylic acid 2-sec-butyl-4,6-dinitrophenyl ester///3-Methyl-2-butenoic acid 2-sec-butyl-4,6-dinitrophenyl ester///Crotonic acid, 3-methyl-, 2-sec-butyl-4,6-dinitrophenyl ester///AI3-25793///3-Methyl-2-butenoic acid 2-(1-methylpropyl)-4,6-dinitrophenyl ester///2-sec-butyl-4,6-dinitrophenyl-3-methyl-2-butenoat///Senecioic acid 2-sec butyl-4,6-dinitrophenyl ester///Senecioic acid 2-sec-butyl-4,6-dinitrophenyl ester///(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate///2-sec-Butyl-4,6-dinitrophenyl beta,beta-dimethylacrylate///4,6-Dinitro-2-sec-butylphenyl beta,beta-dimethylacrylate///2-(1-Methylpropyl)-4,6-dinitrophenyl 3,3-dimethylacrylate///2-sek.Butyl-4,6-dinitrofenylester kyseliny 3-methylkrotonove///(6-(1-Methyl-propyl)-2,4-dinitro-fenyl)-3,3-dimethyl-acrylaat///(6-(1-Methyl-propyl)-2,4-dinitro-phenyl)-3,3-dimethyl-acrylat///(6-(1-Metil-propil)-2,4-dinitro-fenil)-3,3-dimetil-acrilato",null,156328,"CHEBI:83366","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83366","An enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb.","C15H18N2O6",{"$nulls":3},"InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N",{"$nulls":6},322.116486296,"BINAPACRYL","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N",0,1,0,10234,"http://pubchem.ncbi.nlm.nih.gov/compound/10234","chebi///wikidata","BINAPACRYL///Dapacryl///Dinapacryl///Morocide///Morrocid///Acricid///Endosan///Ambox///Dinoseb methacrylate///Niagara 9044///485-31-4///Caswell No. 086///HOE 2784 OA///Dinoseb, 3,3-dimethylacryl ester///FMC 9044///HOE 2784///NIA 9044///ENT 25,793///2-sec-Butyl-4,6-dinitrophenyl senecioate///Binapacryl [ANSI:BSI:ISO]///2-(1-Methylpropyl)-4,6-dinitrophenyl 3-methyl-2-butenoate///CHEBI:83366///HSDB 1518///2,4-Dinitro-6-sec-butylphenyl 2-methylcrotonate///2-sec-Butyl-4,6-dinitrophenyl 3-methylcrotonate///2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester///EINECS 207-612-9///2-sec-Butyl-4,6-dinitrophenyl 3-methyl-2-butenoate///2-sec-Butyl-4,6-dinitrophenyl-3,3-dimethylacrylate///4,6-Dinitrophenyl-2-sec-butyl-3-methyl-2-butenonate///Phenol, 2-sec-butyl-4,6-dinitro-, 3-methylcrotonate///EPA Pesticide Chemical Code 012201///BRN 2013712///3-Methylcrotonic acid 2-sec-butyl-4,6-dinitrophenyl ester///3,3-Dimethylacrylic acid 2-sec-butyl-4,6-dinitrophenyl ester///3-Methyl-2-butenoic acid 2-sec-butyl-4,6-dinitrophenyl ester///Crotonic acid, 3-methyl-, 2-sec-butyl-4,6-dinitrophenyl ester///AI3-25793///3-Methyl-2-butenoic acid 2-(1-methylpropyl)-4,6-dinitrophenyl ester///2-sec-butyl-4,6-dinitrophenyl-3-methyl-2-butenoat///Senecioic acid 2-sec butyl-4,6-dinitrophenyl ester///Senecioic acid 2-sec-butyl-4,6-dinitrophenyl ester///(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate///2-sec-Butyl-4,6-dinitrophenyl beta,beta-dimethylacrylate///4,6-Dinitro-2-sec-butylphenyl beta,beta-dimethylacrylate///2-(1-Methylpropyl)-4,6-dinitrophenyl 3,3-dimethylacrylate///2-sek.Butyl-4,6-dinitrofenylester kyseliny 3-methylkrotonove///(6-(1-Methyl-propyl)-2,4-dinitro-fenyl)-3,3-dimethyl-acrylaat///(6-(1-Methyl-propyl)-2,4-dinitro-phenyl)-3,3-dimethyl-acrylat///(6-(1-Metil-propil)-2,4-dinitro-fenil)-3,3-dimetil-acrilato",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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It has been isolated from the stems of Sinocalamus affinis.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-6-11(19)17-12(20)8-13(25-14(17)7-10)9-4-15(23-2)18(21)16(5-9)24-3/h4-8,19,21H,1-3H3","VIKKUMIXGIDYKY-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111064","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111064",null,344.089602852,"5,4'-dihydroxy-7,3',5'-trimethoxyflavone","InChI=1S/C18H16O7/c1-22-10-6-11(19)17-12(20)8-13(25-14(17)7-10)9-4-15(23-2)18(21)16(5-9)24-3/h4-8,19,21H,1-3H3","VIKKUMIXGIDYKY-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-6-11(19)17-12(20)8-13(25-14(17)7-10)9-4-15(23-2)18(21)16(5-9)24-3/h4-8,19,21H,1-3H3","VIKKUMIXGIDYKY-UHFFFAOYSA-N",0,1,0,15222911,"http://pubchem.ncbi.nlm.nih.gov/compound/15222911","chebi///lipidmaps","5,4'-dihydroxy-7,3',5'-trimethoxyflavone///5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one///UNII-A27NFM7JDA///A27NFM7JDA///107316-94-9///CHEBI:67647///CHEMBL470242///SCHEMBL16150088///7,3',5'-tri-O-methyltricetin///Tricetin 7,3',5'-trimethyl ether///LMPK12111064///ZINC14644725///AKOS024465050///AK163806///ST24044769///4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-",null,127875,"CHEBI:67647","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67647","A  trimethoxyflavone that is tricin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from the stems of Sinocalamus affinis.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-6-11(19)17-12(20)8-13(25-14(17)7-10)9-4-15(23-2)18(21)16(5-9)24-3/h4-8,19,21H,1-3H3","VIKKUMIXGIDYKY-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111064","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111064",null,344.089602852,"5,4'-dihydroxy-7,3',5'-trimethoxyflavone","InChI=1S/C18H16O7/c1-22-10-6-11(19)17-12(20)8-13(25-14(17)7-10)9-4-15(23-2)18(21)16(5-9)24-3/h4-8,19,21H,1-3H3","VIKKUMIXGIDYKY-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-6-11(19)17-12(20)8-13(25-14(17)7-10)9-4-15(23-2)18(21)16(5-9)24-3/h4-8,19,21H,1-3H3","VIKKUMIXGIDYKY-UHFFFAOYSA-N",0,1,0,15222911,"http://pubchem.ncbi.nlm.nih.gov/compound/15222911","chebi///lipidmaps","5,4'-dihydroxy-7,3',5'-trimethoxyflavone///5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one///UNII-A27NFM7JDA///A27NFM7JDA///107316-94-9///CHEBI:67647///CHEMBL470242///SCHEMBL16150088///7,3',5'-tri-O-methyltricetin///Tricetin 7,3',5'-trimethyl ether///LMPK12111064///ZINC14644725///AKOS024465050///AK163806///ST24044769///4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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9b.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N",{"$nulls":6},344.089602852,"Usnic acid, D-","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N",0,1,0,24211,"http://pubchem.ncbi.nlm.nih.gov/compound/24211","chebi","Usnic acid, D-///d-Usninic acid///(+)-Usnic acid///CHEBI:38319///NSC 5890///EINECS 231-456-0///7562-61-0///2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one///3(9bH)-dibenzofuranone, 2,6-diacetyl-8,9b-dimethyl-1,7,9-trihydroxy-, D-///(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-(2H,9bH)-dibenzofuran-1,3-dione///1,3(2H,9bH)-dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-, (9bR)-///3(9bH)-DIBENZOFURANONE, 2,6-DIACETYL-1,7,9-TRIHYDROXY-8,9b-DIMETHYL-, D-///CHEMBL242022///Usnic acid, (R)-///AC1L2NAC///SCHEMBL1767536///Usnic acid, (R)- (8CI)///CHEMBL1314537///STOCK1N-48367///ICTZCAHDGHPRQR-UHFFFAOYSA-N///WEYVVCKOOFYHRW-UHFFFAOYSA-N///AKOS000281081///MCULE-7220578322///VC30491///NCGC00160165-01///4CN-1077///LS-61097///FT-0627625///2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one///(+)-2,6-Diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzofuran-3(9bH)-one///2,6-Diacetyl-3,7,9-trihydroxy-8,9b-dimethyl-9bH-dibenzofuran-1-one (Usnic acid)///4,10-Diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0(2,7)]trideca-1(13),3,6,9,11-pentaen-5-one///4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,6,10,12-pentaen-5-one",null,133398,"CHEBI:38319","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38319","A member of the class of  dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and methyl groups at positions 8 and 9b.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N",{"$nulls":6},344.089602852,"Usnic acid, D-","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3","WEYVVCKOOFYHRW-UHFFFAOYSA-N",0,1,0,24211,"http://pubchem.ncbi.nlm.nih.gov/compound/24211","chebi","Usnic acid, D-///d-Usninic acid///(+)-Usnic acid///CHEBI:38319///NSC 5890///EINECS 231-456-0///7562-61-0///2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one///3(9bH)-dibenzofuranone, 2,6-diacetyl-8,9b-dimethyl-1,7,9-trihydroxy-, D-///(9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-(2H,9bH)-dibenzofuran-1,3-dione///1,3(2H,9bH)-dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-, (9bR)-///3(9bH)-DIBENZOFURANONE, 2,6-DIACETYL-1,7,9-TRIHYDROXY-8,9b-DIMETHYL-, D-///CHEMBL242022///Usnic acid, (R)-///AC1L2NAC///SCHEMBL1767536///Usnic acid, (R)- (8CI)///CHEMBL1314537///STOCK1N-48367///ICTZCAHDGHPRQR-UHFFFAOYSA-N///WEYVVCKOOFYHRW-UHFFFAOYSA-N///AKOS000281081///MCULE-7220578322///VC30491///NCGC00160165-01///4CN-1077///LS-61097///FT-0627625///2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one///(+)-2,6-Diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzofuran-3(9bH)-one///2,6-Diacetyl-3,7,9-trihydroxy-8,9b-dimethyl-9bH-dibenzofuran-1-one (Usnic acid)///4,10-Diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0(2,7)]trideca-1(13),3,6,9,11-pentaen-5-one///4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,6,10,12-pentaen-5-one",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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It has been isolated from Euodia confusa.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3","OEEUHNAUMMATJT-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112658","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112658",null,344.089602852,"3',4',7-Trimethylquercetin","InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3","OEEUHNAUMMATJT-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3","OEEUHNAUMMATJT-UHFFFAOYSA-N",0,1,0,5748558,"http://pubchem.ncbi.nlm.nih.gov/compound/5748558","chebi///lipidmaps","3',4',7-Trimethylquercetin///3,5-Dihydroxy-7,3',4'-trimethoxyflavone///CHEBI:70024///Quercetin 7,3',4'-trimethyl ether///6068-80-0///AC1NX8TP///SCHEMBL1250547///CHEMBL1689343///LMPK12112658///2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one///2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one///2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-Benzopyran-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-",null,86305,"CHEBI:70024","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70024","A trimethoxyflavone that is the 7,3,4-trimethyl ether derivative of quercetin. It has been isolated from Euodia confusa.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3","OEEUHNAUMMATJT-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112658","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112658",null,344.089602852,"3',4',7-Trimethylquercetin","InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3","OEEUHNAUMMATJT-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3","OEEUHNAUMMATJT-UHFFFAOYSA-N",0,1,0,5748558,"http://pubchem.ncbi.nlm.nih.gov/compound/5748558","chebi///lipidmaps","3',4',7-Trimethylquercetin///3,5-Dihydroxy-7,3',4'-trimethoxyflavone///CHEBI:70024///Quercetin 7,3',4'-trimethyl ether///6068-80-0///AC1NX8TP///SCHEMBL1250547///CHEMBL1689343///LMPK12112658///2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one///2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one///2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-Benzopyran-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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It has been isolated from Aspergillus niger ATCC 1015.","C19H15FN2O2",{"$nulls":3},"InChI=1S/C19H15FN2O2/c20-14-6-8-15(9-7-14)22-12-17(19(21)24)18(23)11-16(22)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H2,21,24)","TWNGKZFQXRPPSG-UHFFFAOYSA-N",{"$nulls":6},322.11175594,"CHEBI:69410","InChI=1S/C19H15FN2O2/c20-14-6-8-15(9-7-14)22-12-17(19(21)24)18(23)11-16(22)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H2,21,24)","TWNGKZFQXRPPSG-UHFFFAOYSA-N","InChI=1S/C19H15FN2O2/c20-14-6-8-15(9-7-14)22-12-17(19(21)24)18(23)11-16(22)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H2,21,24)","TWNGKZFQXRPPSG-UHFFFAOYSA-N",0,1,0,54671478,"http://pubchem.ncbi.nlm.nih.gov/compound/54671478","chebi","CHEBI:69410///P-Fluoro Nygerone B///CHEMBL1910768///6-benzyl-1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide",null,118456,"CHEBI:69410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69410","A dihydropyridine that is the p-fluoro derivative of nygerone B. It has been isolated from Aspergillus niger ATCC 1015.","C19H15FN2O2",{"$nulls":3},"InChI=1S/C19H15FN2O2/c20-14-6-8-15(9-7-14)22-12-17(19(21)24)18(23)11-16(22)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H2,21,24)","TWNGKZFQXRPPSG-UHFFFAOYSA-N",{"$nulls":6},322.11175594,"CHEBI:69410","InChI=1S/C19H15FN2O2/c20-14-6-8-15(9-7-14)22-12-17(19(21)24)18(23)11-16(22)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H2,21,24)","TWNGKZFQXRPPSG-UHFFFAOYSA-N","InChI=1S/C19H15FN2O2/c20-14-6-8-15(9-7-14)22-12-17(19(21)24)18(23)11-16(22)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H2,21,24)","TWNGKZFQXRPPSG-UHFFFAOYSA-N",0,1,0,54671478,"http://pubchem.ncbi.nlm.nih.gov/compound/54671478","chebi","CHEBI:69410///P-Fluoro Nygerone B///CHEMBL1910768///6-benzyl-1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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(311.3370361328125, 9255.5849609375), (313.07077026367188, 22907.833984375), (314.04293823242188, 241387.9375), (315.05038452148438, 114304.734375), (316.05853271484375, 104678.5078125), (317.06317138671875, 6851.232421875), (327.05154418945312, 31353.322265625), (329.06634521484375, 1149647.625), (330.07296752929688, 390394.46875), (331.07684326171875, 20160.6875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZRDUSMYWDRPZRM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00167991986461,"ZRDUSMYWDRPZRM-UHFFFAOYSA-N",156328,"CHEBI:83366","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83366","An enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb.","C15H18N2O6",{"$nulls":3},"InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N",{"$nulls":6},322.116486296,"BINAPACRYL","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N",0,1,0,10234,"http://pubchem.ncbi.nlm.nih.gov/compound/10234","chebi///wikidata","BINAPACRYL///Dapacryl///Dinapacryl///Morocide///Morrocid///Acricid///Endosan///Ambox///Dinoseb methacrylate///Niagara 9044///485-31-4///Caswell No. 086///HOE 2784 OA///Dinoseb, 3,3-dimethylacryl ester///FMC 9044///HOE 2784///NIA 9044///ENT 25,793///2-sec-Butyl-4,6-dinitrophenyl senecioate///Binapacryl [ANSI:BSI:ISO]///2-(1-Methylpropyl)-4,6-dinitrophenyl 3-methyl-2-butenoate///CHEBI:83366///HSDB 1518///2,4-Dinitro-6-sec-butylphenyl 2-methylcrotonate///2-sec-Butyl-4,6-dinitrophenyl 3-methylcrotonate///2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester///EINECS 207-612-9///2-sec-Butyl-4,6-dinitrophenyl 3-methyl-2-butenoate///2-sec-Butyl-4,6-dinitrophenyl-3,3-dimethylacrylate///4,6-Dinitrophenyl-2-sec-butyl-3-methyl-2-butenonate///Phenol, 2-sec-butyl-4,6-dinitro-, 3-methylcrotonate///EPA Pesticide Chemical Code 012201///BRN 2013712///3-Methylcrotonic acid 2-sec-butyl-4,6-dinitrophenyl ester///3,3-Dimethylacrylic acid 2-sec-butyl-4,6-dinitrophenyl ester///3-Methyl-2-butenoic acid 2-sec-butyl-4,6-dinitrophenyl ester///Crotonic acid, 3-methyl-, 2-sec-butyl-4,6-dinitrophenyl ester///AI3-25793///3-Methyl-2-butenoic acid 2-(1-methylpropyl)-4,6-dinitrophenyl ester///2-sec-butyl-4,6-dinitrophenyl-3-methyl-2-butenoat///Senecioic acid 2-sec butyl-4,6-dinitrophenyl ester///Senecioic acid 2-sec-butyl-4,6-dinitrophenyl ester///(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate///2-sec-Butyl-4,6-dinitrophenyl beta,beta-dimethylacrylate///4,6-Dinitro-2-sec-butylphenyl beta,beta-dimethylacrylate///2-(1-Methylpropyl)-4,6-dinitrophenyl 3,3-dimethylacrylate///2-sek.Butyl-4,6-dinitrofenylester kyseliny 3-methylkrotonove///(6-(1-Methyl-propyl)-2,4-dinitro-fenyl)-3,3-dimethyl-acrylaat///(6-(1-Methyl-propyl)-2,4-dinitro-phenyl)-3,3-dimethyl-acrylat///(6-(1-Metil-propil)-2,4-dinitro-fenil)-3,3-dimetil-acrilato",null,156328,"CHEBI:83366","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83366","An enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb.","C15H18N2O6",{"$nulls":3},"InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N",{"$nulls":6},322.116486296,"BINAPACRYL","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N",0,1,0,10234,"http://pubchem.ncbi.nlm.nih.gov/compound/10234","chebi///wikidata","BINAPACRYL///Dapacryl///Dinapacryl///Morocide///Morrocid///Acricid///Endosan///Ambox///Dinoseb methacrylate///Niagara 9044///485-31-4///Caswell No. 086///HOE 2784 OA///Dinoseb, 3,3-dimethylacryl ester///FMC 9044///HOE 2784///NIA 9044///ENT 25,793///2-sec-Butyl-4,6-dinitrophenyl senecioate///Binapacryl [ANSI:BSI:ISO]///2-(1-Methylpropyl)-4,6-dinitrophenyl 3-methyl-2-butenoate///CHEBI:83366///HSDB 1518///2,4-Dinitro-6-sec-butylphenyl 2-methylcrotonate///2-sec-Butyl-4,6-dinitrophenyl 3-methylcrotonate///2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester///EINECS 207-612-9///2-sec-Butyl-4,6-dinitrophenyl 3-methyl-2-butenoate///2-sec-Butyl-4,6-dinitrophenyl-3,3-dimethylacrylate///4,6-Dinitrophenyl-2-sec-butyl-3-methyl-2-butenonate///Phenol, 2-sec-butyl-4,6-dinitro-, 3-methylcrotonate///EPA Pesticide Chemical Code 012201///BRN 2013712///3-Methylcrotonic acid 2-sec-butyl-4,6-dinitrophenyl ester///3,3-Dimethylacrylic acid 2-sec-butyl-4,6-dinitrophenyl ester///3-Methyl-2-butenoic acid 2-sec-butyl-4,6-dinitrophenyl ester///Crotonic acid, 3-methyl-, 2-sec-butyl-4,6-dinitrophenyl ester///AI3-25793///3-Methyl-2-butenoic acid 2-(1-methylpropyl)-4,6-dinitrophenyl ester///2-sec-butyl-4,6-dinitrophenyl-3-methyl-2-butenoat///Senecioic acid 2-sec butyl-4,6-dinitrophenyl ester///Senecioic acid 2-sec-butyl-4,6-dinitrophenyl ester///(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate///2-sec-Butyl-4,6-dinitrophenyl beta,beta-dimethylacrylate///4,6-Dinitro-2-sec-butylphenyl beta,beta-dimethylacrylate///2-(1-Methylpropyl)-4,6-dinitrophenyl 3,3-dimethylacrylate///2-sek.Butyl-4,6-dinitrofenylester kyseliny 3-methylkrotonove///(6-(1-Methyl-propyl)-2,4-dinitro-fenyl)-3,3-dimethyl-acrylaat///(6-(1-Methyl-propyl)-2,4-dinitro-phenyl)-3,3-dimethyl-acrylat///(6-(1-Metil-propil)-2,4-dinitro-fenil)-3,3-dimetil-acrilato",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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binapacryl.","C15H18N2O6",{"$nulls":3},"InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3/t10-/m1/s1","ZRDUSMYWDRPZRM-SNVBAGLBSA-N",{"$nulls":6},322.116486296,"CHEBI:83367","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3/t10-/m1/s1","ZRDUSMYWDRPZRM-SNVBAGLBSA-N",0,1,0,76961053,"http://pubchem.ncbi.nlm.nih.gov/compound/76961053","chebi","CHEBI:83367///ZINC2040468///UNII-4X685BB13A component ZRDUSMYWDRPZRM-SNVBAGLBSA-N///2-[(2R)-butan-2-yl]-4,6-dinitrophenyl 3-methylbut-2-enoate",null,156320,"CHEBI:83367","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83367","A 2-sec-butyl-4,6-dinitrophenyl 3-methylbut-2-enoate that is the (R)-enantiomer of binapacryl.","C15H18N2O6",{"$nulls":3},"InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3/t10-/m1/s1","ZRDUSMYWDRPZRM-SNVBAGLBSA-N",{"$nulls":6},322.116486296,"CHEBI:83367","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3","ZRDUSMYWDRPZRM-UHFFFAOYSA-N","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3/t10-/m1/s1","ZRDUSMYWDRPZRM-SNVBAGLBSA-N",0,1,0,76961053,"http://pubchem.ncbi.nlm.nih.gov/compound/76961053","chebi","CHEBI:83367///ZINC2040468///UNII-4X685BB13A component ZRDUSMYWDRPZRM-SNVBAGLBSA-N///2-[(2R)-butan-2-yl]-4,6-dinitrophenyl 3-methylbut-2-enoate",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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2-[(3,4-dihydroxyphenyl)methylene]-4,5,6-trimethoxy-, (2Z)-///InChI=1/C18H16O7/c1-22-14-8-12-15(18(24-3)17(14)23-2)16(21)13(25-12)7-9-4-5-10(19)11(20)6-9/h4-8,19-20H,1-3H3/b13-7",null,60175,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-14-8-12-15(18(24-3)17(14)23-2)16(21)13(25-12)7-9-4-5-10(19)11(20)6-9/h4-8,19-20H,1-3H3/b13-7-","KDAHPBGYDUMHRL-QPEQYQDCSA-N",{"$nulls":3},"LMPK12130055","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12130055",null,344.089602852,"Hamiltrone","InChI=1S/C18H16O7/c1-22-14-8-12-15(18(24-3)17(14)23-2)16(21)13(25-12)7-9-4-5-10(19)11(20)6-9/h4-8,19-20H,1-3H3","KDAHPBGYDUMHRL-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-14-8-12-15(18(24-3)17(14)23-2)16(21)13(25-12)7-9-4-5-10(19)11(20)6-9/h4-8,19-20H,1-3H3/b13-7-","KDAHPBGYDUMHRL-QPEQYQDCSA-N",0,1,0,642382,"http://pubchem.ncbi.nlm.nih.gov/compound/642382","lipidmaps","Hamiltrone///CHEMBL124392///3',4'-Dihydroxy-4,5,6-trimethoxyaurone///AC1LD4VV///SCHEMBL5707814///BDBM50134460///LMPK12130055///(2Z)-2-(3,4-dihydroxybenzylidene)-4,5,6-trimethoxy-1-benzofuran-3(2H)-one///3',4',-Dihydroxy4,5,6-Trimethoxyaurone///3'',4'',-dihydroxy4,5,6-trimethoxyaurone///(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,5,6-trimethoxy-1-benzofuran-3-one///2-[1-(3,4-Dihydroxy-phenyl)-meth-(Z)-ylidene]-4,5,6-trimethoxy-benzofuran-3-one///3(2H)-benzofuranone, 2-[(3,4-dihydroxyphenyl)methylene]-4,5,6-trimethoxy-, (2Z)-///InChI=1/C18H16O7/c1-22-14-8-12-15(18(24-3)17(14)23-2)16(21)13(25-12)7-9-4-5-10(19)11(20)6-9/h4-8,19-20H,1-3H3/b13-7",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).///A trimethoxyflavone that is  quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N",null,"C04444","http://www.genome.jp/dbget-bin/www_bget?C04444","LMPK12112762","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112762","CPD-10510",344.089602852,"Ayanin","InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N",0,1,0,5280682,"http://pubchem.ncbi.nlm.nih.gov/compound/5280682","lipidmaps///wikidata///metacyc///chebi","Ayanin///3,7,4'-Tri-O-methylquercetin///572-32-7///3,7,4'-trimethylquercetin///CHEMBL74898///5,3'-Dihydroxy-3,7,4'-trimethoxyflavone///CHEBI:27825///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one///3',5-Dihydroxy-3,4',7-trimethoxyflavone///AC1NQXF2///SCHEMBL1252843///9106AF///BDBM50064888///LMPK12112762///NSC691652///NSC-691652///3,5-dihydroxy-3,4',7-trimethoxyflavone///HE354698///NCI60_032905///3',5-dihydroxy-3,4',7-trimethoxy-flavone///3'',5-dihydroxy-3,4'',7-trimethoxyflavone///C04444///4H-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4methoxyphenyl)-3,7-dimethoxy-///5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one",null,63188,"CHEBI:77770///CHEBI:27825","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77770///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27825","A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',5-dihydroxy-3,4',7-trimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).///A trimethoxyflavone that is  quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N",null,"C04444","http://www.genome.jp/dbget-bin/www_bget?C04444","LMPK12112762","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112762","CPD-10510",344.089602852,"Ayanin","InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3","KPCRYSMUMBNTCK-UHFFFAOYSA-N",0,1,0,5280682,"http://pubchem.ncbi.nlm.nih.gov/compound/5280682","lipidmaps///wikidata///metacyc///chebi","Ayanin///3,7,4'-Tri-O-methylquercetin///572-32-7///3,7,4'-trimethylquercetin///CHEMBL74898///5,3'-Dihydroxy-3,7,4'-trimethoxyflavone///CHEBI:27825///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one///5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one///3',5-Dihydroxy-3,4',7-trimethoxyflavone///AC1NQXF2///SCHEMBL1252843///9106AF///BDBM50064888///LMPK12112762///NSC691652///NSC-691652///3,5-dihydroxy-3,4',7-trimethoxyflavone///HE354698///NCI60_032905///3',5-dihydroxy-3,4',7-trimethoxy-flavone///3'',5-dihydroxy-3,4'',7-trimethoxyflavone///C04444///4H-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4methoxyphenyl)-3,7-dimethoxy-///5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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62201.6875), (331.07644653320312, 3755.7412109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TYZXGIOTNSBKDB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.110151510821,"TYZXGIOTNSBKDB-UHFFFAOYSA-N",119033,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113295","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113295",null,344.089602852,"3,5-Dihydroxy-6,7,8-trimethoxyflavone","InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N",0,1,0,5379262,"http://pubchem.ncbi.nlm.nih.gov/compound/5379262","gnps///lipidmaps","3,5-Dihydroxy-6,7,8-trimethoxyflavone///14221-65-9///3,5-Dihydroxy-6,7,8-trimethoxy-2-phenyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 3,5-dihydroxy-6,7,8-trimethoxy-2-phenyl-///AC1NTEEA///MLS000876763///MEGxp0_000856///CHEMBL1416487///ACon1_000049///CTK4C2995///TYZXGIOTNSBKDB-UHFFFAOYSA-///TYZXGIOTNSBKDB-UHFFFAOYSA-N///HMS2271C05///LMPK12113295///ZINC13130041///NCGC00168843-01///HE193417///SMR000440558///Flavone, 3,5-dihydroxy-6,7,8-trimethoxy-///BRD-K66201857-001-01-2///3,5-dihydroxy-6,7,8-trimethoxy-2-phenylchromen-4-one///3,5-Dihydroxy-6,7,8-trimethoxy-2-phenyl-4H-chromen-4-one #///4H-1-Benzopyran-4-one,3,5-dihydroxy-6,7,8-trimethoxy-2-phenyl-///InChI=1/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3",null,119033,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113295","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113295",null,344.089602852,"3,5-Dihydroxy-6,7,8-trimethoxyflavone","InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3","TYZXGIOTNSBKDB-UHFFFAOYSA-N",0,1,0,5379262,"http://pubchem.ncbi.nlm.nih.gov/compound/5379262","gnps///lipidmaps","3,5-Dihydroxy-6,7,8-trimethoxyflavone///14221-65-9///3,5-Dihydroxy-6,7,8-trimethoxy-2-phenyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 3,5-dihydroxy-6,7,8-trimethoxy-2-phenyl-///AC1NTEEA///MLS000876763///MEGxp0_000856///CHEMBL1416487///ACon1_000049///CTK4C2995///TYZXGIOTNSBKDB-UHFFFAOYSA-///TYZXGIOTNSBKDB-UHFFFAOYSA-N///HMS2271C05///LMPK12113295///ZINC13130041///NCGC00168843-01///HE193417///SMR000440558///Flavone, 3,5-dihydroxy-6,7,8-trimethoxy-///BRD-K66201857-001-01-2///3,5-dihydroxy-6,7,8-trimethoxy-2-phenylchromen-4-one///3,5-Dihydroxy-6,7,8-trimethoxy-2-phenyl-4H-chromen-4-one #///4H-1-Benzopyran-4-one,3,5-dihydroxy-6,7,8-trimethoxy-2-phenyl-///InChI=1/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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[345,3.719319,1274423.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.246894836425781, 1724.886962890625), (52.713970184326172, 1832.5291748046875), (52.774398803710938, 2203.032470703125), (59.061244964599609, 2643.758056640625), (61.318927764892578, 1883.9552001953125), (97.029006958007812, 12472.7353515625), (131.04959106445312, 2531.3564453125), (133.06484985351562, 4042.31201171875), (137.05995178222656, 22368.060546875), (144.44366455078125, 2450.86962890625), (153.52629089355469, 2429.40673828125), (163.07630920410156, 11082.7158203125), (181.05007934570312, 24370.62109375), (182.05421447753906, 17164.177734375), (191.07098388671875, 5120.38671875), (208.06094360351562, 3618.021484375), (208.88427734375, 10789.6103515625), (226.89404296875, 22189.091796875), (252.873046875, 3093.490966796875), (256.07244873046875, 2668.197021484375), (266.33187866210938, 2803.71533203125), (280.86846923828125, 46327.21484375), (282.34451293945312, 2878.44140625), (284.06842041015625, 19482.4296875), (295.13262939453125, 2759.516357421875), (300.03939819335938, 5380.36767578125), (301.06991577148438, 3632.356689453125), (303.88314819335938, 10706.5322265625), (305.70794677734375, 2400.67919921875), (310.33956909179688, 4762.8271484375), (311.33636474609375, 10798.19140625), (313.07125854492188, 2763.471923828125), (313.1064453125, 4536.625), (315.04913330078125, 4915.86572265625), (316.05502319335938, 4557.25341796875), (320.34188842773438, 9204.0107421875), (329.066162109375, 80884.6875), (330.07327270507812, 62201.6875), (331.07644653320312, 3755.7412109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RAPHKYZKLYRNAR-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.084860710328,"RAPHKYZKLYRNAR-HWKANZROSA-N",104986,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-15-8-12(20)16(18(23-2)17(15)21)11(19)5-3-10-4-6-13-14(7-10)25-9-24-13/h3-8,20-21H,9H2,1-2H3/b5-3+","RAPHKYZKLYRNAR-HWKANZROSA-N",{"$nulls":3},"LMPK12120348","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120348",null,344.089602852,"Agestricin A","InChI=1S/C18H16O7/c1-22-15-8-12(20)16(18(23-2)17(15)21)11(19)5-3-10-4-6-13-14(7-10)25-9-24-13/h3-8,20-21H,9H2,1-2H3","RAPHKYZKLYRNAR-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-15-8-12(20)16(18(23-2)17(15)21)11(19)5-3-10-4-6-13-14(7-10)25-9-24-13/h3-8,20-21H,9H2,1-2H3/b5-3+","RAPHKYZKLYRNAR-HWKANZROSA-N",0,1,0,42607631,"http://pubchem.ncbi.nlm.nih.gov/compound/42607631","lipidmaps","Agestricin A///LMPK12120348",null,104986,{"$nulls":3},"C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-15-8-12(20)16(18(23-2)17(15)21)11(19)5-3-10-4-6-13-14(7-10)25-9-24-13/h3-8,20-21H,9H2,1-2H3/b5-3+","RAPHKYZKLYRNAR-HWKANZROSA-N",{"$nulls":3},"LMPK12120348","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120348",null,344.089602852,"Agestricin A","InChI=1S/C18H16O7/c1-22-15-8-12(20)16(18(23-2)17(15)21)11(19)5-3-10-4-6-13-14(7-10)25-9-24-13/h3-8,20-21H,9H2,1-2H3","RAPHKYZKLYRNAR-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-15-8-12(20)16(18(23-2)17(15)21)11(19)5-3-10-4-6-13-14(7-10)25-9-24-13/h3-8,20-21H,9H2,1-2H3/b5-3+","RAPHKYZKLYRNAR-HWKANZROSA-N",0,1,0,42607631,"http://pubchem.ncbi.nlm.nih.gov/compound/42607631","lipidmaps","Agestricin A///LMPK12120348",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.719319,1274423.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.246894836425781, 1724.886962890625), (52.713970184326172, 1832.5291748046875), (52.774398803710938, 2203.032470703125), (59.061244964599609, 2643.758056640625), (61.318927764892578, 1883.9552001953125), (97.029006958007812, 12472.7353515625), (131.04959106445312, 2531.3564453125), (133.06484985351562, 4042.31201171875), (137.05995178222656, 22368.060546875), (144.44366455078125, 2450.86962890625), (153.52629089355469, 2429.40673828125), (163.07630920410156, 11082.7158203125), (181.05007934570312, 24370.62109375), (182.05421447753906, 17164.177734375), (191.07098388671875, 5120.38671875), (208.06094360351562, 3618.021484375), (208.88427734375, 10789.6103515625), (226.89404296875, 22189.091796875), (252.873046875, 3093.490966796875), (256.07244873046875, 2668.197021484375), (266.33187866210938, 2803.71533203125), (280.86846923828125, 46327.21484375), (282.34451293945312, 2878.44140625), (284.06842041015625, 19482.4296875), (295.13262939453125, 2759.516357421875), (300.03939819335938, 5380.36767578125), (301.06991577148438, 3632.356689453125), (303.88314819335938, 10706.5322265625), (305.70794677734375, 2400.67919921875), (310.33956909179688, 4762.8271484375), (311.33636474609375, 10798.19140625), (313.07125854492188, 2763.471923828125), (313.1064453125, 4536.625), (315.04913330078125, 4915.86572265625), (316.05502319335938, 4557.25341796875), (320.34188842773438, 9204.0107421875), (329.066162109375, 80884.6875), (330.07327270507812, 62201.6875), (331.07644653320312, 3755.7412109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SAMBWAJRKKEEOR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.113575583606,"SAMBWAJRKKEEOR-UHFFFAOYSA-N",111526,"CHEBI:35047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35047","A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'.","C18H16O7","HMDB37600","http://www.hmdb.ca/metabolites/HMDB37600",null,"InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N",null,"C14476","http://www.genome.jp/dbget-bin/www_bget?C14476","LMPK12111447","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111447",null,344.089602852,"Xanthomicrol","InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N",0,1,0,73207,"http://pubchem.ncbi.nlm.nih.gov/compound/73207","chebi///lipidmaps///hmdb","Xanthomicrol///4',5-dihydroxy-6,7,8-trimethoxyflavone///16545-23-6///CHEMBL476121///CHEBI:35047///5,4'-DIHYDROXY-6,7,8-TRIMETHOXYFLAVONE///4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-///AC1L2JGB///UNII-3IN82Y8CAA///AC1Q6AJ4///3IN82Y8CAA///SCHEMBL6257160///ACon1_000922///CTK4D2076///NSC79323///ZINC1724067///AR-1F8384///BDBM50412279///LMPK12111447///NSC 79323///NCGC00169227-01///HE207802///LS-193898///C14476///BRD-K34022850-001-01-8///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-chromen-4-one///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one///4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-///5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one",null,111526,"CHEBI:35047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35047","A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'.","C18H16O7","HMDB37600","http://www.hmdb.ca/metabolites/HMDB37600",null,"InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N",null,"C14476","http://www.genome.jp/dbget-bin/www_bget?C14476","LMPK12111447","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111447",null,344.089602852,"Xanthomicrol","InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3","SAMBWAJRKKEEOR-UHFFFAOYSA-N",0,1,0,73207,"http://pubchem.ncbi.nlm.nih.gov/compound/73207","chebi///lipidmaps///hmdb","Xanthomicrol///4',5-dihydroxy-6,7,8-trimethoxyflavone///16545-23-6///CHEMBL476121///CHEBI:35047///5,4'-DIHYDROXY-6,7,8-TRIMETHOXYFLAVONE///4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-///AC1L2JGB///UNII-3IN82Y8CAA///AC1Q6AJ4///3IN82Y8CAA///SCHEMBL6257160///ACon1_000922///CTK4D2076///NSC79323///ZINC1724067///AR-1F8384///BDBM50412279///LMPK12111447///NSC 79323///NCGC00169227-01///HE207802///LS-193898///C14476///BRD-K34022850-001-01-8///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-chromen-4-one///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one///5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one///4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-///5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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11082.7158203125), (181.05007934570312, 24370.62109375), (182.05421447753906, 17164.177734375), (191.07098388671875, 5120.38671875), (208.06094360351562, 3618.021484375), (208.88427734375, 10789.6103515625), (226.89404296875, 22189.091796875), (252.873046875, 3093.490966796875), (256.07244873046875, 2668.197021484375), (266.33187866210938, 2803.71533203125), (280.86846923828125, 46327.21484375), (282.34451293945312, 2878.44140625), (284.06842041015625, 19482.4296875), (295.13262939453125, 2759.516357421875), (300.03939819335938, 5380.36767578125), (301.06991577148438, 3632.356689453125), (303.88314819335938, 10706.5322265625), (305.70794677734375, 2400.67919921875), (310.33956909179688, 4762.8271484375), (311.33636474609375, 10798.19140625), (313.07125854492188, 2763.471923828125), (313.1064453125, 4536.625), (315.04913330078125, 4915.86572265625), (316.05502319335938, 4557.25341796875), (320.34188842773438, 9204.0107421875), (329.066162109375, 80884.6875), (330.07327270507812, 62201.6875), (331.07644653320312, 3755.7412109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DWZAJFZEYZIHPO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.110434982695,"DWZAJFZEYZIHPO-UHFFFAOYSA-N",25889,"CHEBI:9024","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9024","A trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4' and hydroxy groups at positions 5 and 7 respectively.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3","DWZAJFZEYZIHPO-UHFFFAOYSA-N",null,"C10180","http://www.genome.jp/dbget-bin/www_bget?C10180","LMPK12112861","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112861",null,344.089602852,"Santin","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3","DWZAJFZEYZIHPO-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3","DWZAJFZEYZIHPO-UHFFFAOYSA-N",0,1,0,5281695,"http://pubchem.ncbi.nlm.nih.gov/compound/5281695","lipidmaps///wikidata///gnps///chebi","Santin///Santin (flavonol)///27782-63-4///5,7-Dihydroxy-3,6,4'-trimethoxyflavone///CHEBI:9024///CHEMBL161957///5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxy-phenyl)-chromen-4-one///5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one///5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one///AC1NQYWV///SCHEMBL82415///MLS000863609///MEGxp0_001724///CTK7A3405///HMS2268N18///ZINC6018466///BDBM50240898///LMPK12112861///NCGC00244968-01///HE331165///SMR000440776///5,7-dihydroxy-3,6,4''-trimethoxyflavone///5,7-dihydroxy-3,6,4'-trimethoxy flavone///LS-193362///C10180///5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxy-phenyl)-///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-",null,25889,"CHEBI:9024","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9024","A trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4' and hydroxy groups at positions 5 and 7 respectively.","C18H16O7",{"$nulls":3},"InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3","DWZAJFZEYZIHPO-UHFFFAOYSA-N",null,"C10180","http://www.genome.jp/dbget-bin/www_bget?C10180","LMPK12112861","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112861",null,344.089602852,"Santin","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3","DWZAJFZEYZIHPO-UHFFFAOYSA-N","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3","DWZAJFZEYZIHPO-UHFFFAOYSA-N",0,1,0,5281695,"http://pubchem.ncbi.nlm.nih.gov/compound/5281695","lipidmaps///wikidata///gnps///chebi","Santin///Santin (flavonol)///27782-63-4///5,7-Dihydroxy-3,6,4'-trimethoxyflavone///CHEBI:9024///CHEMBL161957///5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxy-phenyl)-chromen-4-one///5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one///5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one///AC1NQYWV///SCHEMBL82415///MLS000863609///MEGxp0_001724///CTK7A3405///HMS2268N18///ZINC6018466///BDBM50240898///LMPK12112861///NCGC00244968-01///HE331165///SMR000440776///5,7-dihydroxy-3,6,4''-trimethoxyflavone///5,7-dihydroxy-3,6,4'-trimethoxy flavone///LS-193362///C10180///5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxy-phenyl)-///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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[345,3.719319,1274423.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.246894836425781, 1724.886962890625), (52.713970184326172, 1832.5291748046875), (52.774398803710938, 2203.032470703125), (59.061244964599609, 2643.758056640625), (61.318927764892578, 1883.9552001953125), (97.029006958007812, 12472.7353515625), (131.04959106445312, 2531.3564453125), (133.06484985351562, 4042.31201171875), (137.05995178222656, 22368.060546875), (144.44366455078125, 2450.86962890625), (153.52629089355469, 2429.40673828125), (163.07630920410156, 11082.7158203125), (181.05007934570312, 24370.62109375), (182.05421447753906, 17164.177734375), (191.07098388671875, 5120.38671875), (208.06094360351562, 3618.021484375), (208.88427734375, 10789.6103515625), (226.89404296875, 22189.091796875), (252.873046875, 3093.490966796875), (256.07244873046875, 2668.197021484375), (266.33187866210938, 2803.71533203125), (280.86846923828125, 46327.21484375), (282.34451293945312, 2878.44140625), (284.06842041015625, 19482.4296875), (295.13262939453125, 2759.516357421875), (300.03939819335938, 5380.36767578125), (301.06991577148438, 3632.356689453125), (303.88314819335938, 10706.5322265625), (305.70794677734375, 2400.67919921875), (310.33956909179688, 4762.8271484375), (311.33636474609375, 10798.19140625), (313.07125854492188, 2763.471923828125), (313.1064453125, 4536.625), (315.04913330078125, 4915.86572265625), (316.05502319335938, 4557.25341796875), (320.34188842773438, 9204.0107421875), (329.066162109375, 80884.6875), (330.07327270507812, 62201.6875), (331.07644653320312, 3755.7412109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KZDRPIVEHVRWMC-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000975309270634,"KZDRPIVEHVRWMC-UHFFFAOYSA-N",65725,"CHEBI:85325","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85325","A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-1,3-thiazole.","C16H13N3O3S",{"$nulls":3},"InChI=1S/C16H13N3O3S/c1-2-8-19-11-6-4-3-5-10(11)13(20)12(15(19)22)14(21)18-16-17-7-9-23-16/h2-7,9,20H,1,8H2,(H,17,18,21)","KZDRPIVEHVRWMC-UHFFFAOYSA-N",{"$nulls":6},327.067762276,"AC1LFK4M","InChI=1S/C16H13N3O3S/c1-2-8-19-11-6-4-3-5-10(11)13(20)12(15(19)22)14(21)18-16-17-7-9-23-16/h2-7,9,20H,1,8H2,(H,17,18,21)","KZDRPIVEHVRWMC-UHFFFAOYSA-N","InChI=1S/C16H13N3O3S/c1-2-8-19-11-6-4-3-5-10(11)13(20)12(15(19)22)14(21)18-16-17-7-9-23-16/h2-7,9,20H,1,8H2,(H,17,18,21)","KZDRPIVEHVRWMC-UHFFFAOYSA-N",0,1,0,54685651,"http://pubchem.ncbi.nlm.nih.gov/compound/54685651","chebi","AC1LFK4M///BAS 00526019///4-Hydroxy-2-oxo-1-(prop-2-en-1-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide///AGN-PC-0AALQ1///Oprea1_014722///Oprea1_530446///STOCK1S-19934///CHEBI:85325///HMS3515K15///STL323319///AKOS000550479///ZINC100682692///CCG-191200///MCULE-5003275484///2-hydroxy-4-oxo-1-prop-2-enyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide",null,65725,"CHEBI:85325","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85325","A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-1,3-thiazole.","C16H13N3O3S",{"$nulls":3},"InChI=1S/C16H13N3O3S/c1-2-8-19-11-6-4-3-5-10(11)13(20)12(15(19)22)14(21)18-16-17-7-9-23-16/h2-7,9,20H,1,8H2,(H,17,18,21)","KZDRPIVEHVRWMC-UHFFFAOYSA-N",{"$nulls":6},327.067762276,"AC1LFK4M","InChI=1S/C16H13N3O3S/c1-2-8-19-11-6-4-3-5-10(11)13(20)12(15(19)22)14(21)18-16-17-7-9-23-16/h2-7,9,20H,1,8H2,(H,17,18,21)","KZDRPIVEHVRWMC-UHFFFAOYSA-N","InChI=1S/C16H13N3O3S/c1-2-8-19-11-6-4-3-5-10(11)13(20)12(15(19)22)14(21)18-16-17-7-9-23-16/h2-7,9,20H,1,8H2,(H,17,18,21)","KZDRPIVEHVRWMC-UHFFFAOYSA-N",0,1,0,54685651,"http://pubchem.ncbi.nlm.nih.gov/compound/54685651","chebi","AC1LFK4M///BAS 00526019///4-Hydroxy-2-oxo-1-(prop-2-en-1-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide///AGN-PC-0AALQ1///Oprea1_014722///Oprea1_530446///STOCK1S-19934///CHEBI:85325///HMS3515K15///STL323319///AKOS000550479///ZINC100682692///CCG-191200///MCULE-5003275484///2-hydroxy-4-oxo-1-prop-2-enyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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11082.7158203125), (181.05007934570312, 24370.62109375), (182.05421447753906, 17164.177734375), (191.07098388671875, 5120.38671875), (208.06094360351562, 3618.021484375), (208.88427734375, 10789.6103515625), (226.89404296875, 22189.091796875), (252.873046875, 3093.490966796875), (256.07244873046875, 2668.197021484375), (266.33187866210938, 2803.71533203125), (280.86846923828125, 46327.21484375), (282.34451293945312, 2878.44140625), (284.06842041015625, 19482.4296875), (295.13262939453125, 2759.516357421875), (300.03939819335938, 5380.36767578125), (301.06991577148438, 3632.356689453125), (303.88314819335938, 10706.5322265625), (305.70794677734375, 2400.67919921875), (310.33956909179688, 4762.8271484375), (311.33636474609375, 10798.19140625), (313.07125854492188, 2763.471923828125), (313.1064453125, 4536.625), (315.04913330078125, 4915.86572265625), (316.05502319335938, 4557.25341796875), (320.34188842773438, 9204.0107421875), (329.066162109375, 80884.6875), (330.07327270507812, 62201.6875), (331.07644653320312, 3755.7412109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YUVKUEAFAVKILW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00647222389884,"YUVKUEAFAVKILW-UHFFFAOYSA-N",150717,"CHEBI:83598","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83598","A monocarboxylic acid that is propanoic acid substituted by a 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy group at position 2.","C15H12F3NO4",{"$nulls":3},"InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)","YUVKUEAFAVKILW-UHFFFAOYSA-N",{"$nulls":6},327.071842524,"Fluazifop","InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)","YUVKUEAFAVKILW-UHFFFAOYSA-N","InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)","YUVKUEAFAVKILW-UHFFFAOYSA-N",0,1,0,91701,"http://pubchem.ncbi.nlm.nih.gov/compound/91701","chebi","Fluazifop///Fluazifop solution///69335-91-7///Fluazifop [ANSI:BSI:ISO]///CHEBI:83598///2-(4-{[5-(trifluormethyl)-2-pyridinyl]oxy}phenoxy)propans///2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid///2-[4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propanoic acid///(RS)-2-(4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy)propionic acid///Propanoic acid, 2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)-///Propanoic acid, 2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)-, (+-)-///121958-44-9///86023-37-2///Fluazifop acid///2-(4-((5-(Trifluoromethyl)pyridin-2-yl)oxy)phenoxy)propanoic acid///2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid///AC1L3MMD///AC1Q5SVJ///PS1205_SUPELCO///UNII-8JD49YW45K///SCHEMBL67403///8JD49YW45K///CHEMBL376218///(2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid///CTK3E9725///YUVKUEAFAVKILW-UHFFFAOYSA-N///AR-1C7493///AK230168///AN-36100///HE062241///HE111681///HE380361///HE398039///LS-184119///C18527///2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid///(+-)-2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid///(RS)-(+)-2-[4-(5-trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid///2-[4-[5-(TRIFLUOROMETHYL)(PYRIDIN-2-YL)]OXYPHENOXY]PROPANOIC ACID///(+-)-2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid (9CI)///PROPANOIC ACID  2-[4-[[5-(TRIFLUOROMETHYL)-2-PYRIDINYL]OXY]PHENOXY]-///PROPANOIC ACID 2-(4-((5-(TRIFLUOROMETHYL)-PYRIDIN-2-YL)OXY)PHENOXY)-,(+-)-///Propanoic acid, 2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)- (9CI)///87168-00-1",null,150717,"CHEBI:83598","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83598","A monocarboxylic acid that is propanoic acid substituted by a 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy group at position 2.","C15H12F3NO4",{"$nulls":3},"InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)","YUVKUEAFAVKILW-UHFFFAOYSA-N",{"$nulls":6},327.071842524,"Fluazifop","InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)","YUVKUEAFAVKILW-UHFFFAOYSA-N","InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)","YUVKUEAFAVKILW-UHFFFAOYSA-N",0,1,0,91701,"http://pubchem.ncbi.nlm.nih.gov/compound/91701","chebi","Fluazifop///Fluazifop solution///69335-91-7///Fluazifop [ANSI:BSI:ISO]///CHEBI:83598///2-(4-{[5-(trifluormethyl)-2-pyridinyl]oxy}phenoxy)propans///2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid///2-[4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propanoic acid///(RS)-2-(4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy)propionic acid///Propanoic acid, 2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)-///Propanoic acid, 2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)-, (+-)-///121958-44-9///86023-37-2///Fluazifop acid///2-(4-((5-(Trifluoromethyl)pyridin-2-yl)oxy)phenoxy)propanoic acid///2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid///AC1L3MMD///AC1Q5SVJ///PS1205_SUPELCO///UNII-8JD49YW45K///SCHEMBL67403///8JD49YW45K///CHEMBL376218///(2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid///CTK3E9725///YUVKUEAFAVKILW-UHFFFAOYSA-N///AR-1C7493///AK230168///AN-36100///HE062241///HE111681///HE380361///HE398039///LS-184119///C18527///2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid///(+-)-2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid///(RS)-(+)-2-[4-(5-trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid///2-[4-[5-(TRIFLUOROMETHYL)(PYRIDIN-2-YL)]OXYPHENOXY]PROPANOIC ACID///(+-)-2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid (9CI)///PROPANOIC ACID  2-[4-[[5-(TRIFLUOROMETHYL)-2-PYRIDINYL]OXY]PHENOXY]-///PROPANOIC ACID 2-(4-((5-(TRIFLUOROMETHYL)-PYRIDIN-2-YL)OXY)PHENOXY)-,(+-)-///Propanoic acid, 2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)- (9CI)///87168-00-1",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.719319,1274423.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.246894836425781, 1724.886962890625), (52.713970184326172, 1832.5291748046875), (52.774398803710938, 2203.032470703125), (59.061244964599609, 2643.758056640625), (61.318927764892578, 1883.9552001953125), (97.029006958007812, 12472.7353515625), (131.04959106445312, 2531.3564453125), (133.06484985351562, 4042.31201171875), (137.05995178222656, 22368.060546875), (144.44366455078125, 2450.86962890625), (153.52629089355469, 2429.40673828125), (163.07630920410156, 11082.7158203125), (181.05007934570312, 24370.62109375), (182.05421447753906, 17164.177734375), (191.07098388671875, 5120.38671875), (208.06094360351562, 3618.021484375), (208.88427734375, 10789.6103515625), (226.89404296875, 22189.091796875), (252.873046875, 3093.490966796875), (256.07244873046875, 2668.197021484375), (266.33187866210938, 2803.71533203125), (280.86846923828125, 46327.21484375), (282.34451293945312, 2878.44140625), (284.06842041015625, 19482.4296875), (295.13262939453125, 2759.516357421875), (300.03939819335938, 5380.36767578125), (301.06991577148438, 3632.356689453125), (303.88314819335938, 10706.5322265625), (305.70794677734375, 2400.67919921875), (310.33956909179688, 4762.8271484375), (311.33636474609375, 10798.19140625), (313.07125854492188, 2763.471923828125), (313.1064453125, 4536.625), (315.04913330078125, 4915.86572265625), (316.05502319335938, 4557.25341796875), (320.34188842773438, 9204.0107421875), (329.066162109375, 80884.6875), (330.07327270507812, 62201.6875), (331.07644653320312, 3755.7412109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YUVKUEAFAVKILW-SECBINFHSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00647222389884,"YUVKUEAFAVKILW-SECBINFHSA-N",150679,"CHEBI:83599","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83599","The (R)-enentiomer of  2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid.","C15H12F3NO4",{"$nulls":3},"InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1","YUVKUEAFAVKILW-SECBINFHSA-N",{"$nulls":6},327.071842524,"Fluazifop-P","InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)","YUVKUEAFAVKILW-UHFFFAOYSA-N","InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1","YUVKUEAFAVKILW-SECBINFHSA-N",0,1,0,91733,"http://pubchem.ncbi.nlm.nih.gov/compound/91733","chebi","Fluazifop-P///FLUAZIFOP-P-ETHYL///CHEBI:83599///83066-88-0///(r)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionic acid///(R)-2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid///(R)-2-(4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy)propionic acid///Fluazifop P///AC1L3MOV///AC1Q5R3Q///UNII-P3S3257FZF///SCHEMBL118853///P3S3257FZF///(2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid///CHEMBL2272787///Fluazifop-P [ANSI:BSI:ISO]///YUVKUEAFAVKILW-SECBINFHSA-N///KST-1A8703///ZINC2562444///AR-1A7807///HE062242///HE394057///(2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid///(R)-2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid///PROPANOIC ACID  2-[4-[[5-(TRIFLUOROMETHYL)-2-PYRIDINYL]OXY]PHENOXY]-  (2R)-///Propanoic acid, 2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)-, (R)-",null,150679,"CHEBI:83599","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83599","The (R)-enentiomer of  2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid.","C15H12F3NO4",{"$nulls":3},"InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1","YUVKUEAFAVKILW-SECBINFHSA-N",{"$nulls":6},327.071842524,"Fluazifop-P","InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)","YUVKUEAFAVKILW-UHFFFAOYSA-N","InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1","YUVKUEAFAVKILW-SECBINFHSA-N",0,1,0,91733,"http://pubchem.ncbi.nlm.nih.gov/compound/91733","chebi","Fluazifop-P///FLUAZIFOP-P-ETHYL///CHEBI:83599///83066-88-0///(r)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionic acid///(R)-2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid///(R)-2-(4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy)propionic acid///Fluazifop P///AC1L3MOV///AC1Q5R3Q///UNII-P3S3257FZF///SCHEMBL118853///P3S3257FZF///(2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid///CHEMBL2272787///Fluazifop-P [ANSI:BSI:ISO]///YUVKUEAFAVKILW-SECBINFHSA-N///KST-1A8703///ZINC2562444///AR-1A7807///HE062242///HE394057///(2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid///(R)-2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid///PROPANOIC ACID  2-[4-[[5-(TRIFLUOROMETHYL)-2-PYRIDINYL]OXY]PHENOXY]-  (2R)-///Propanoic acid, 2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)-, (R)-",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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0.00054857990946]",0.000484212410967,"AUEOHSUMWXAPBX-UHFFFAOYSA-N",5641,{"$nulls":3},"C16H16N4O5",{"$nulls":3},"InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2","AUEOHSUMWXAPBX-UHFFFAOYSA-N",{"$nulls":6},344.112069612,"NIFURQUINAZOL","InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2","AUEOHSUMWXAPBX-UHFFFAOYSA-N","InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2","AUEOHSUMWXAPBX-UHFFFAOYSA-N",0,1,0,21139,"http://pubchem.ncbi.nlm.nih.gov/compound/21139","wikidata","NIFURQUINAZOL///Nifurquinazole///NF-1088///NF 1088///5055-20-9///Nifurchinazolo [DCIT]///Nifurquinazol [USAN:INN]///Nifurquinazolum [INN-Latin]///UNII-44E5RRL600///NSC 22058///NSC220589///NSC 220589///BRN 1092044///4-Bis(2-hydroxyethyl)amino-2-(5-nitro-2-furyl)quinazoline///Quinazoline, 4-bis(2-hydroxyethyl)amino-2-(5-nitro-2-furyl)-///2,2'-((2-(5-Nitro-2-furyl)-4-quinazolinyl)imino)diethanol///N-(2-(5-Nitro-2-furyl)-4-chinazolinyl)-2,2-iminodiethanol///Ethanol, 2,2'-((2-(5-nitro-2-furanyl)-4-quinazolinyl)imino)bis-///Nifurchinazolo///Nifurquinazolum///2,2'-[[2-(5-Nitro-2-furyl)-4-quinazolinyl]imino]diethanol///AC1L2HPE///Nifurquinazol (USAN/INN)///SCHEMBL193816///ZINC1810///CHEMBL2107101///44E5RRL600///C16H16N4O5///ZINC00001810///NSC-220589///HE063471///HE346425///LS-140010///D05164///WLN: T66 BN DNJ EN2Q2Q C- BT5OJ ENW///2,2'-{[2-(5-nitrofuran-2-yl)quinazolin-4-yl]imino}diethanol///Ethanol,2'-[[2-(5-nitro-2-furyl)-4-quinazolinyl]imino]di-///Ethanol, 2,2'-((2-(5-nitro-2-furyl)-4-quinazolinyl)imino)di-///Ethanol,2'-[[2-(5-nitro-2-furanyl)-4-quinazolinyl]imino]bis-///2-[2-hydroxyethyl-[2-(5-nitro-2-furyl)quinazolin-4-yl]amino]ethanol///2-[2-hydroxyethyl-[2-(5-nitrofuran-2-yl)quinazolin-4-yl]amino]ethanol///Ethanol, 2,2'-((2-(5-nitro-2-furyl)-4-quinazolinyl)imino)di- (7CI)///Ethanol, 2,2'-[[2- (5-nitro-2-furanyl)-4-quinazolinyl]imino]bis-",null,5641,{"$nulls":3},"C16H16N4O5",{"$nulls":3},"InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2","AUEOHSUMWXAPBX-UHFFFAOYSA-N",{"$nulls":6},344.112069612,"NIFURQUINAZOL","InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2","AUEOHSUMWXAPBX-UHFFFAOYSA-N","InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2","AUEOHSUMWXAPBX-UHFFFAOYSA-N",0,1,0,21139,"http://pubchem.ncbi.nlm.nih.gov/compound/21139","wikidata","NIFURQUINAZOL///Nifurquinazole///NF-1088///NF 1088///5055-20-9///Nifurchinazolo [DCIT]///Nifurquinazol [USAN:INN]///Nifurquinazolum [INN-Latin]///UNII-44E5RRL600///NSC 22058///NSC220589///NSC 220589///BRN 1092044///4-Bis(2-hydroxyethyl)amino-2-(5-nitro-2-furyl)quinazoline///Quinazoline, 4-bis(2-hydroxyethyl)amino-2-(5-nitro-2-furyl)-///2,2'-((2-(5-Nitro-2-furyl)-4-quinazolinyl)imino)diethanol///N-(2-(5-Nitro-2-furyl)-4-chinazolinyl)-2,2-iminodiethanol///Ethanol, 2,2'-((2-(5-nitro-2-furanyl)-4-quinazolinyl)imino)bis-///Nifurchinazolo///Nifurquinazolum///2,2'-[[2-(5-Nitro-2-furyl)-4-quinazolinyl]imino]diethanol///AC1L2HPE///Nifurquinazol (USAN/INN)///SCHEMBL193816///ZINC1810///CHEMBL2107101///44E5RRL600///C16H16N4O5///ZINC00001810///NSC-220589///HE063471///HE346425///LS-140010///D05164///WLN: T66 BN DNJ EN2Q2Q C- BT5OJ ENW///2,2'-{[2-(5-nitrofuran-2-yl)quinazolin-4-yl]imino}diethanol///Ethanol,2'-[[2-(5-nitro-2-furyl)-4-quinazolinyl]imino]di-///Ethanol, 2,2'-((2-(5-nitro-2-furyl)-4-quinazolinyl)imino)di-///Ethanol,2'-[[2-(5-nitro-2-furanyl)-4-quinazolinyl]imino]bis-///2-[2-hydroxyethyl-[2-(5-nitro-2-furyl)quinazolin-4-yl]amino]ethanol///2-[2-hydroxyethyl-[2-(5-nitrofuran-2-yl)quinazolin-4-yl]amino]ethanol///Ethanol, 2,2'-((2-(5-nitro-2-furyl)-4-quinazolinyl)imino)di- (7CI)///Ethanol, 2,2'-[[2- (5-nitro-2-furanyl)-4-quinazolinyl]imino]bis-",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZCFDZGVJJBUOOF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00748781258074,"ZCFDZGVJJBUOOF-UHFFFAOYSA-N",152592,"CHEBI:66770","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66770","A natural product found in Salacia reticulata. ","C12H24O9S",{"$nulls":3},"InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2","ZCFDZGVJJBUOOF-UHFFFAOYSA-N",{"$nulls":6},344.114103348,"CHEMBL460255","InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2","ZCFDZGVJJBUOOF-UHFFFAOYSA-N","InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2","ZCFDZGVJJBUOOF-UHFFFAOYSA-N",0,1,0,24808560,"http://pubchem.ncbi.nlm.nih.gov/compound/24808560","chebi","CHEMBL460255///CHEBI:66770///BDBM50242818///Thiacyclotridecane-3,4,5,6,8,10,11,12-octol 1-oxide///1-Thiacyclotridecane-3,4,5,7,9,10,11,12-octaol 1-oxide///1-Oxo-1lambda-4-thia-cyclotridecan-3,4,5,6,8,10,11,12-octaol",null,152592,"CHEBI:66770","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66770","A natural product found in Salacia reticulata. ","C12H24O9S",{"$nulls":3},"InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2","ZCFDZGVJJBUOOF-UHFFFAOYSA-N",{"$nulls":6},344.114103348,"CHEMBL460255","InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2","ZCFDZGVJJBUOOF-UHFFFAOYSA-N","InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2","ZCFDZGVJJBUOOF-UHFFFAOYSA-N",0,1,0,24808560,"http://pubchem.ncbi.nlm.nih.gov/compound/24808560","chebi","CHEMBL460255///CHEBI:66770///BDBM50242818///Thiacyclotridecane-3,4,5,6,8,10,11,12-octol 1-oxide///1-Thiacyclotridecane-3,4,5,7,9,10,11,12-octaol 1-oxide///1-Oxo-1lambda-4-thia-cyclotridecan-3,4,5,6,8,10,11,12-octaol",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FCGVBHISQBBIQF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00293839234358,"FCGVBHISQBBIQF-UHFFFAOYSA-N",27409,"CHEBI:8828///CHEBI:52894","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8828///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52894","A cationic fluorescent dye derived from 9-phenylxanthene.","C21H16N2O3",{"$nulls":3},"InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3","FCGVBHISQBBIQF-UHFFFAOYSA-N",null,"C11190","http://www.genome.jp/dbget-bin/www_bget?C11190",{"$nulls":3},344.116092372,"Rhodamine 123","InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3","FCGVBHISQBBIQF-UHFFFAOYSA-N","InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3","FCGVBHISQBBIQF-UHFFFAOYSA-N",0,1,0,65218,"http://pubchem.ncbi.nlm.nih.gov/compound/65218","chebi///wikidata","Rhodamine 123///CHEMBL347534///UNII-05D072FS97///methyl 2-(3-amino-6-imino-xanthen-9-yl)benzoate///05D072FS97///Xanthylium, 3,6-diamino-9-(2-(methoxycarbonyl)phenyl)-///Xanthylium, 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-///Rhodamie methyl///F9995-1239///AC1Q5ZQN///62669-70-9///Rhodamine 123 free base///SCHEMBL268381///AC1L22U4///ZINC4099018///BDBM50121978///PDSP1_000346///PDSP2_000344///AKOS024573795///MCULE-4446186677///NCGC00247291-01///PL040282///methyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate///2-(3-amino-6-imino-xanthen-9-yl)benzoic acid methyl ester///methyl 2-[(3e)-6-amino-3-imino-3h-xanthen-9-yl]benzoate///METHYL 2-(6-AMINO-3-IMINO-3H-XANTHEN-9-YL)BENZOATE///2-(6-Amino-3-imino-3H-xanthen-9-yl)-benzoic acid methyl ester///104114-27-4///766473-05-6",null,27409,"CHEBI:8828///CHEBI:52894","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8828///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52894","A cationic fluorescent dye derived from 9-phenylxanthene.","C21H16N2O3",{"$nulls":3},"InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3","FCGVBHISQBBIQF-UHFFFAOYSA-N",null,"C11190","http://www.genome.jp/dbget-bin/www_bget?C11190",{"$nulls":3},344.116092372,"Rhodamine 123","InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3","FCGVBHISQBBIQF-UHFFFAOYSA-N","InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3","FCGVBHISQBBIQF-UHFFFAOYSA-N",0,1,0,65218,"http://pubchem.ncbi.nlm.nih.gov/compound/65218","chebi///wikidata","Rhodamine 123///CHEMBL347534///UNII-05D072FS97///methyl 2-(3-amino-6-imino-xanthen-9-yl)benzoate///05D072FS97///Xanthylium, 3,6-diamino-9-(2-(methoxycarbonyl)phenyl)-///Xanthylium, 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-///Rhodamie methyl///F9995-1239///AC1Q5ZQN///62669-70-9///Rhodamine 123 free base///SCHEMBL268381///AC1L22U4///ZINC4099018///BDBM50121978///PDSP1_000346///PDSP2_000344///AKOS024573795///MCULE-4446186677///NCGC00247291-01///PL040282///methyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate///2-(3-amino-6-imino-xanthen-9-yl)benzoic acid methyl ester///methyl 2-[(3e)-6-amino-3-imino-3h-xanthen-9-yl]benzoate///METHYL 2-(6-AMINO-3-IMINO-3H-XANTHEN-9-YL)BENZOATE///2-(6-Amino-3-imino-3H-xanthen-9-yl)-benzoic acid methyl ester///104114-27-4///766473-05-6",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JIRLSPOFPGTGNG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00384686788436,"JIRLSPOFPGTGNG-UHFFFAOYSA-N",55001,"CHEBI:120874","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:120874",null,"C18H20N2O3S",{"$nulls":3},"InChI=1S/C18H20N2O3S/c1-23-15-6-4-14(5-7-15)19-17(21)13-8-10-20(11-9-13)18(22)16-3-2-12-24-16/h2-7,12-13H,8-11H2,1H3,(H,19,21)","JIRLSPOFPGTGNG-UHFFFAOYSA-N",{"$nulls":6},344.1194635,"BAS 04843039","InChI=1S/C18H20N2O3S/c1-23-15-6-4-14(5-7-15)19-17(21)13-8-10-20(11-9-13)18(22)16-3-2-12-24-16/h2-7,12-13H,8-11H2,1H3,(H,19,21)","JIRLSPOFPGTGNG-UHFFFAOYSA-N","InChI=1S/C18H20N2O3S/c1-23-15-6-4-14(5-7-15)19-17(21)13-8-10-20(11-9-13)18(22)16-3-2-12-24-16/h2-7,12-13H,8-11H2,1H3,(H,19,21)","JIRLSPOFPGTGNG-UHFFFAOYSA-N",0,1,0,1075571,"http://pubchem.ncbi.nlm.nih.gov/compound/1075571","chebi","BAS 04843039///1-(Thiophene-2-carbonyl)-piperidine-4-carboxylic acid (4-methoxy-phenyl)-amide///AC1LKXZF///SMR000121796///MLS000529321///CHEMBL1609426///HMS2347L23///ZINC784007///ZINC00784007///AKOS000597776///PB183032248///N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide",null,55001,"CHEBI:120874","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:120874",null,"C18H20N2O3S",{"$nulls":3},"InChI=1S/C18H20N2O3S/c1-23-15-6-4-14(5-7-15)19-17(21)13-8-10-20(11-9-13)18(22)16-3-2-12-24-16/h2-7,12-13H,8-11H2,1H3,(H,19,21)","JIRLSPOFPGTGNG-UHFFFAOYSA-N",{"$nulls":6},344.1194635,"BAS 04843039","InChI=1S/C18H20N2O3S/c1-23-15-6-4-14(5-7-15)19-17(21)13-8-10-20(11-9-13)18(22)16-3-2-12-24-16/h2-7,12-13H,8-11H2,1H3,(H,19,21)","JIRLSPOFPGTGNG-UHFFFAOYSA-N","InChI=1S/C18H20N2O3S/c1-23-15-6-4-14(5-7-15)19-17(21)13-8-10-20(11-9-13)18(22)16-3-2-12-24-16/h2-7,12-13H,8-11H2,1H3,(H,19,21)","JIRLSPOFPGTGNG-UHFFFAOYSA-N",0,1,0,1075571,"http://pubchem.ncbi.nlm.nih.gov/compound/1075571","chebi","BAS 04843039///1-(Thiophene-2-carbonyl)-piperidine-4-carboxylic acid (4-methoxy-phenyl)-amide///AC1LKXZF///SMR000121796///MLS000529321///CHEMBL1609426///HMS2347L23///ZINC784007///ZINC00784007///AKOS000597776///PB183032248///N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZEXGDYFACFXQPF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0246003203196,"ZEXGDYFACFXQPF-UHFFFAOYSA-N",153318,"CHEBI:76269","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76269","An aromatic amino acid that is 2-amino-5-ethylphenylacetic acid in which one of the amino hydrogens is replaced by a 2,3,5,6-tetrafluorophenyl group. A selective cyclooxygenase 2 inhibitor that is used in veterinary medicine for the relief of pain and inflammation in cats and dogs.","C16H13F4NO2",{"$nulls":3},"InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)","ZEXGDYFACFXQPF-UHFFFAOYSA-N",{"$nulls":6},327.088241536,"Robenacoxib","InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)","ZEXGDYFACFXQPF-UHFFFAOYSA-N","InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)","ZEXGDYFACFXQPF-UHFFFAOYSA-N",0,1,0,6433107,"http://pubchem.ncbi.nlm.nih.gov/compound/6433107","chebi","Robenacoxib///220991-32-2///UNII-Z588009C7C///CHEBI:76269///robenacoxibum///AC1O5FL3///SCHEMBL6036596///ZINC7562///CHEMBL2107774///ZEXGDYFACFXQPF-UHFFFAOYSA-N///Z588009C7C///OR067882///C20708///2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid///5-ethyl-2-(2',3',5',6'-tetrafluoroanilino)phenylacetic acid///{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid///5-ethyl-2-(2', 3', 5', 6'-tetrafluoroanilino)phenylacetic acid///5-ethyl-2-(2', 3',5',6'-tetrafluoroanilino)phenylacetic acid///5-ethyl-2-(2',3',5', 6'-tetrafluoroanilino)phenylacetic acid///5-ethyl-2-(2',3',5',6'-tetrafluoroanilino) phenylacetic acid///5-Ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]benzeneacetic Acid",null,153318,"CHEBI:76269","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76269","An aromatic amino acid that is 2-amino-5-ethylphenylacetic acid in which one of the amino hydrogens is replaced by a 2,3,5,6-tetrafluorophenyl group. A selective cyclooxygenase 2 inhibitor that is used in veterinary medicine for the relief of pain and inflammation in cats and dogs.","C16H13F4NO2",{"$nulls":3},"InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)","ZEXGDYFACFXQPF-UHFFFAOYSA-N",{"$nulls":6},327.088241536,"Robenacoxib","InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)","ZEXGDYFACFXQPF-UHFFFAOYSA-N","InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)","ZEXGDYFACFXQPF-UHFFFAOYSA-N",0,1,0,6433107,"http://pubchem.ncbi.nlm.nih.gov/compound/6433107","chebi","Robenacoxib///220991-32-2///UNII-Z588009C7C///CHEBI:76269///robenacoxibum///AC1O5FL3///SCHEMBL6036596///ZINC7562///CHEMBL2107774///ZEXGDYFACFXQPF-UHFFFAOYSA-N///Z588009C7C///OR067882///C20708///2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid///5-ethyl-2-(2',3',5',6'-tetrafluoroanilino)phenylacetic acid///{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid///5-ethyl-2-(2', 3', 5', 6'-tetrafluoroanilino)phenylacetic acid///5-ethyl-2-(2', 3',5',6'-tetrafluoroanilino)phenylacetic acid///5-ethyl-2-(2',3',5', 6'-tetrafluoroanilino)phenylacetic acid///5-ethyl-2-(2',3',5',6'-tetrafluoroanilino) phenylacetic acid///5-Ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]benzeneacetic Acid",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NEKULYKCZPJMMJ-GFCCVEGCSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.023402257592,"NEKULYKCZPJMMJ-GFCCVEGCSA-N",79868,"CHEBI:82867","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82867","A 5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine that is the (R)-enantiomer of diflumetorim.","C15H16ClF2N3O",{"$nulls":3},"InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)/t12-/m1/s1","NEKULYKCZPJMMJ-GFCCVEGCSA-N",{"$nulls":6},327.094996252,"CHEBI:82867","InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)","NEKULYKCZPJMMJ-UHFFFAOYSA-N","InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)/t12-/m1/s1","NEKULYKCZPJMMJ-GFCCVEGCSA-N",0,1,0,86289964,"http://pubchem.ncbi.nlm.nih.gov/compound/86289964","chebi","CHEBI:82867///ZINC34549366///5-Chloro-6-methyl-N-[(alphaR)-alpha-ethyl-4-difluoromethoxybenzyl]pyrimidine-4-amine///5-chloro-N-{(1R)-1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine",null,79868,"CHEBI:82867","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82867","A 5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine that is the (R)-enantiomer of diflumetorim.","C15H16ClF2N3O",{"$nulls":3},"InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)/t12-/m1/s1","NEKULYKCZPJMMJ-GFCCVEGCSA-N",{"$nulls":6},327.094996252,"CHEBI:82867","InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)","NEKULYKCZPJMMJ-UHFFFAOYSA-N","InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)/t12-/m1/s1","NEKULYKCZPJMMJ-GFCCVEGCSA-N",0,1,0,86289964,"http://pubchem.ncbi.nlm.nih.gov/compound/86289964","chebi","CHEBI:82867///ZINC34549366///5-Chloro-6-methyl-N-[(alphaR)-alpha-ethyl-4-difluoromethoxybenzyl]pyrimidine-4-amine///5-chloro-N-{(1R)-1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PYQSUTLVBSTCSK-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0826536497834,"PYQSUTLVBSTCSK-UHFFFAOYSA-N",97959,{"$nulls":3},"C14H17NO8","HMDB29344","http://www.hmdb.ca/metabolites/HMDB29344",null,"InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)","PYQSUTLVBSTCSK-UHFFFAOYSA-N",{"$nulls":6},327.095416504,"Blepharin","InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)","PYQSUTLVBSTCSK-UHFFFAOYSA-N","InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)","PYQSUTLVBSTCSK-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","(+)-Blepharin///Blepharin///HBOA-Glc",null,97959,{"$nulls":3},"C14H17NO8","HMDB29344","http://www.hmdb.ca/metabolites/HMDB29344",null,"InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)","PYQSUTLVBSTCSK-UHFFFAOYSA-N",{"$nulls":6},327.095416504,"Blepharin","InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)","PYQSUTLVBSTCSK-UHFFFAOYSA-N","InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)","PYQSUTLVBSTCSK-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","(+)-Blepharin///Blepharin///HBOA-Glc",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SLJZVZKQYSKYNV-MSOLQXFVSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.19017756732E-3,"SLJZVZKQYSKYNV-MSOLQXFVSA-N",114193,"CHEBI:42665","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42665","A triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4.","C18H15FN4O",{"$nulls":3},"InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1","SLJZVZKQYSKYNV-MSOLQXFVSA-N",{"$nulls":6},322.12298932,"CHEBI:42665","InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2","SLJZVZKQYSKYNV-UHFFFAOYSA-N","InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1","SLJZVZKQYSKYNV-MSOLQXFVSA-N",0,1,0,5494421,"http://pubchem.ncbi.nlm.nih.gov/compound/5494421","chebi","CHEBI:42665///4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile///4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile///FNZ///2c1p///Epitope ID:164029///AC1NUV39///ZINC3604395///UNII-40028KHQ6B component SLJZVZKQYSKYNV-MSOLQXFVSA-N///4-[(1S,2R)-1-(1H-1,2,4-Triazole-1-yl)-2-hydroxy-3-(4-fluorophenyl)propyl]benzonitrile",null,114193,"CHEBI:42665","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42665","A triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4.","C18H15FN4O",{"$nulls":3},"InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1","SLJZVZKQYSKYNV-MSOLQXFVSA-N",{"$nulls":6},322.12298932,"CHEBI:42665","InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2","SLJZVZKQYSKYNV-UHFFFAOYSA-N","InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1","SLJZVZKQYSKYNV-MSOLQXFVSA-N",0,1,0,5494421,"http://pubchem.ncbi.nlm.nih.gov/compound/5494421","chebi","CHEBI:42665///4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile///4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile///FNZ///2c1p///Epitope ID:164029///AC1NUV39///ZINC3604395///UNII-40028KHQ6B component SLJZVZKQYSKYNV-MSOLQXFVSA-N///4-[(1S,2R)-1-(1H-1,2,4-Triazole-1-yl)-2-hydroxy-3-(4-fluorophenyl)propyl]benzonitrile",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JXYUVGGSKHTJHO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000149777239461,"JXYUVGGSKHTJHO-UHFFFAOYSA-N",170832,null,null,"No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N",{"$nulls":6},322.131742436,"Untitled","InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N",0,0,0,{"$nulls":5},170832,null,null,"No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N",{"$nulls":6},322.131742436,"Untitled","InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)","JXYUVGGSKHTJHO-UHFFFAOYSA-N",0,0,0,{"$nulls":5},2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NSQNLGGXYKEPQJ-KRWDZBQOSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000172094644437,"NSQNLGGXYKEPQJ-KRWDZBQOSA-N",197027,null,null,"No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c22-18(10-13-6-2-1-3-7-13)21-17(19(23)24)11-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/t17-/m0/s1","NSQNLGGXYKEPQJ-KRWDZBQOSA-N",{"$nulls":6},322.131742436,"Untitled","InChI=1S/C19H18N2O3/c22-18(10-13-6-2-1-3-7-13)21-17(19(23)24)11-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)","NSQNLGGXYKEPQJ-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c22-18(10-13-6-2-1-3-7-13)21-17(19(23)24)11-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/t17-/m0/s1","NSQNLGGXYKEPQJ-KRWDZBQOSA-N",0,0,0,{"$nulls":5},197027,null,null,"No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c22-18(10-13-6-2-1-3-7-13)21-17(19(23)24)11-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/t17-/m0/s1","NSQNLGGXYKEPQJ-KRWDZBQOSA-N",{"$nulls":6},322.131742436,"Untitled","InChI=1S/C19H18N2O3/c22-18(10-13-6-2-1-3-7-13)21-17(19(23)24)11-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)","NSQNLGGXYKEPQJ-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c22-18(10-13-6-2-1-3-7-13)21-17(19(23)24)11-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/t17-/m0/s1","NSQNLGGXYKEPQJ-KRWDZBQOSA-N",0,0,0,{"$nulls":5},2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPHIGQTVJPNESQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000148431027688,"PPHIGQTVJPNESQ-UHFFFAOYSA-N",170500,null,null,"No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c1-24-18-17(13-15-10-6-3-7-11-15)21(23)19(22)16(20-18)12-14-8-4-2-5-9-14/h2-11,23H,12-13H2,1H3","PPHIGQTVJPNESQ-UHFFFAOYSA-N",{"$nulls":6},322.131742436,"Untitled","InChI=1S/C19H18N2O3/c1-24-18-17(13-15-10-6-3-7-11-15)21(23)19(22)16(20-18)12-14-8-4-2-5-9-14/h2-11,23H,12-13H2,1H3","PPHIGQTVJPNESQ-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c1-24-18-17(13-15-10-6-3-7-11-15)21(23)19(22)16(20-18)12-14-8-4-2-5-9-14/h2-11,23H,12-13H2,1H3","PPHIGQTVJPNESQ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},170500,null,null,"No description","C19H18N2O3",{"$nulls":3},"InChI=1S/C19H18N2O3/c1-24-18-17(13-15-10-6-3-7-11-15)21(23)19(22)16(20-18)12-14-8-4-2-5-9-14/h2-11,23H,12-13H2,1H3","PPHIGQTVJPNESQ-UHFFFAOYSA-N",{"$nulls":6},322.131742436,"Untitled","InChI=1S/C19H18N2O3/c1-24-18-17(13-15-10-6-3-7-11-15)21(23)19(22)16(20-18)12-14-8-4-2-5-9-14/h2-11,23H,12-13H2,1H3","PPHIGQTVJPNESQ-UHFFFAOYSA-N","InChI=1S/C19H18N2O3/c1-24-18-17(13-15-10-6-3-7-11-15)21(23)19(22)16(20-18)12-14-8-4-2-5-9-14/h2-11,23H,12-13H2,1H3","PPHIGQTVJPNESQ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NINNJPOSRPHVPI-JCLMPDJQSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.46743516928e-05,"d":"5.47E-05"},"NINNJPOSRPHVPI-JCLMPDJQSA-N",80897,"CHEBI:67214///CHEBI:67225","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67214///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67225","An amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-dehydro-alpha-D-glucosyl residue.///An organic cation obtained by protonation of the two amino groups of 2'-deamino-2'-hydroxy-6'-dehydroparomamine; major species at pH 7.3.","C12H22N2O8",{"$nulls":3},"InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1","NINNJPOSRPHVPI-JCLMPDJQSA-N",{"$nulls":5},"CPD-14156",322.137615664,"2'-deamino-2'-hydroxy-6'-dehydroparomamine","InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2","NINNJPOSRPHVPI-UHFFFAOYSA-N","InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1","NINNJPOSRPHVPI-JCLMPDJQSA-N",0,1,0,70678837,"http://pubchem.ncbi.nlm.nih.gov/compound/70678837","chebi///metacyc","2'-deamino-2'-hydroxy-6'-dehydroparomamine///(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl alpha-D-gluco-hexodialdo-1,5-pyranoside///CHEBI:67225///C20351",null,80897,"CHEBI:67214///CHEBI:67225","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67214///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67225","An amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-dehydro-alpha-D-glucosyl residue.///An organic cation obtained by protonation of the two amino groups of 2'-deamino-2'-hydroxy-6'-dehydroparomamine; major species at pH 7.3.","C12H22N2O8",{"$nulls":3},"InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1","NINNJPOSRPHVPI-JCLMPDJQSA-N",{"$nulls":5},"CPD-14156",322.137615664,"2'-deamino-2'-hydroxy-6'-dehydroparomamine","InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2","NINNJPOSRPHVPI-UHFFFAOYSA-N","InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1","NINNJPOSRPHVPI-JCLMPDJQSA-N",0,1,0,70678837,"http://pubchem.ncbi.nlm.nih.gov/compound/70678837","chebi///metacyc","2'-deamino-2'-hydroxy-6'-dehydroparomamine///(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl alpha-D-gluco-hexodialdo-1,5-pyranoside///CHEBI:67225///C20351",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQBINKFJNGWISU-ZFGIDIDVSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.66837688604e-05,"d":"5.67E-05"},"VQBINKFJNGWISU-ZFGIDIDVSA-N",129775,"CHEBI:52204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52204",null,"C20H15BN4",{"$nulls":3},"InChI=1S/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-","VQBINKFJNGWISU-ZFGIDIDVSA-N",{"$nulls":6},322.13897688,"2-borylporphyrin","InChI=1S/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2","VQBINKFJNGWISU-UHFFFAOYSA-N","InChI=1S/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-","VQBINKFJNGWISU-ZFGIDIDVSA-N",0,1,0,null,null,"chebi","2-borylporphine",null,129775,"CHEBI:52204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52204",null,"C20H15BN4",{"$nulls":3},"InChI=1S/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-","VQBINKFJNGWISU-ZFGIDIDVSA-N",{"$nulls":6},322.13897688,"2-borylporphyrin","InChI=1S/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2","VQBINKFJNGWISU-UHFFFAOYSA-N","InChI=1S/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-","VQBINKFJNGWISU-ZFGIDIDVSA-N",0,1,0,null,null,"chebi","2-borylporphine",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SJUFOMYLBOLGSF-VQKHSSNJSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00369282503411,"SJUFOMYLBOLGSF-VQKHSSNJSA-N",196875,null,null,"No description","C17H22O6",{"$nulls":3},"InChI=1S/C17H22O6/c1-3-4-5-6-11(18)13-10-7-9-8-22-15(20)12(9)14(19)17(10,2)23-16(13)21/h10-11,13,18H,3-8H2,1-2H3/t10-,11?,13+,17-/m0/s1","SJUFOMYLBOLGSF-VQKHSSNJSA-N",{"$nulls":6},322.141638424,"Untitled","InChI=1S/C17H22O6/c1-3-4-5-6-11(18)13-10-7-9-8-22-15(20)12(9)14(19)17(10,2)23-16(13)21/h10-11,13,18H,3-8H2,1-2H3","SJUFOMYLBOLGSF-UHFFFAOYSA-N","InChI=1S/C17H22O6/c1-3-4-5-6-11(18)13-10-7-9-8-22-15(20)12(9)14(19)17(10,2)23-16(13)21/h10-11,13,18H,3-8H2,1-2H3/t10-,11?,13+,17-/m0/s1","SJUFOMYLBOLGSF-VQKHSSNJSA-N",0,0,0,{"$nulls":5},196875,null,null,"No description","C17H22O6",{"$nulls":3},"InChI=1S/C17H22O6/c1-3-4-5-6-11(18)13-10-7-9-8-22-15(20)12(9)14(19)17(10,2)23-16(13)21/h10-11,13,18H,3-8H2,1-2H3/t10-,11?,13+,17-/m0/s1","SJUFOMYLBOLGSF-VQKHSSNJSA-N",{"$nulls":6},322.141638424,"Untitled","InChI=1S/C17H22O6/c1-3-4-5-6-11(18)13-10-7-9-8-22-15(20)12(9)14(19)17(10,2)23-16(13)21/h10-11,13,18H,3-8H2,1-2H3","SJUFOMYLBOLGSF-UHFFFAOYSA-N","InChI=1S/C17H22O6/c1-3-4-5-6-11(18)13-10-7-9-8-22-15(20)12(9)14(19)17(10,2)23-16(13)21/h10-11,13,18H,3-8H2,1-2H3/t10-,11?,13+,17-/m0/s1","SJUFOMYLBOLGSF-VQKHSSNJSA-N",0,0,0,{"$nulls":5},2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
[345,3.6073242,3502537.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061222076416016, 2513.95263671875), (69.034202575683594, 3042.700927734375), (81.034492492675781, 2735.0302734375), (85.0291748046875, 3000.083251953125), (97.028648376464844, 2864.113525390625), (107.04951477050781, 2112.095703125), (109.02928161621094, 2362.591796875), (147.04411315917969, 11130.1142578125), (167.03401184082031, 5869.54833984375), (177.05545043945312, 2675.690673828125), (180.53408813476562, 2288.456298828125), (181.0499267578125, 58714.6640625), (182.05332946777344, 52667.9296875), (183.05476379394531, 12326.25), (271.09634399414062, 5158.7783203125), (273.06552124023438, 9057.6015625), (312.56430053710938, 5157.7333984375), (313.1053466796875, 4072.985107421875), (324.08792114257812, 4433.8525390625), (326.0960693359375, 5121.13720703125), (327.09622192382812, 3142.444091796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGJKMUHOVVKNEQ-VFEZIHALSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00541262777464,"WGJKMUHOVVKNEQ-VFEZIHALSA-N",133821,"CHEBI:68702","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68702","A member of the class of  isocoumarins that is asperentin-8-O-methylether substituted by a hydroxy group at position 5'. It has been isolated from  Chaetomium globosum and Aspergillus flavus.","C17H22O6",{"$nulls":3},"InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3/t9-,12+,13?,14?/m0/s1","WGJKMUHOVVKNEQ-VFEZIHALSA-N",{"$nulls":6},322.141638424,"CHEBI:68702","InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3","WGJKMUHOVVKNEQ-UHFFFAOYSA-N","InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3/t9-,12+,13?,14?/m0/s1","WGJKMUHOVVKNEQ-VFEZIHALSA-N",0,1,0,71768075,"http://pubchem.ncbi.nlm.nih.gov/compound/71768075","chebi","CHEBI:68702///6-hydroxy-3-{[(2R,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]methyl}-8-methoxy-3,4-dihydro-1H-isochromen-1-one",null,133821,"CHEBI:68702","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68702","A member of the class of  isocoumarins that is asperentin-8-O-methylether substituted by a hydroxy group at position 5'. It has been isolated from  Chaetomium globosum and Aspergillus flavus.","C17H22O6",{"$nulls":3},"InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3/t9-,12+,13?,14?/m0/s1","WGJKMUHOVVKNEQ-VFEZIHALSA-N",{"$nulls":6},322.141638424,"CHEBI:68702","InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3","WGJKMUHOVVKNEQ-UHFFFAOYSA-N","InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3/t9-,12+,13?,14?/m0/s1","WGJKMUHOVVKNEQ-VFEZIHALSA-N",0,1,0,71768075,"http://pubchem.ncbi.nlm.nih.gov/compound/71768075","chebi","CHEBI:68702///6-hydroxy-3-{[(2R,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]methyl}-8-methoxy-3,4-dihydro-1H-isochromen-1-one",null,2698,"D","GenotypeAN2",1189324.39761,416121.287772,2.85811957368,0.0354845220113,"345.1102@3.70",0.314975770278,3.7]
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-2.01510150677, 0.00054857990946]",1.15252958055E-3,"WPVFJKSGQUFQAP-GKAPJAKFSA-N",136084,"CHEBI:63635","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63635","The L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine.","C14H22N6O5","HMDB15548","http://www.hmdb.ca/metabolites/HMDB15548",null,"InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1","WPVFJKSGQUFQAP-GKAPJAKFSA-N",{"$nulls":6},354.165167804,"Valganciclovir","InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)","WPVFJKSGQUFQAP-UHFFFAOYSA-N","InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1","WPVFJKSGQUFQAP-GKAPJAKFSA-N",0,1,0,64147,"http://pubchem.ncbi.nlm.nih.gov/compound/64147","chebi///wikidata///hmdb","Valganciclovir///Cymeval///175865-60-8///Valganciclovir (INN)///Valganciclovir (Oral)///L-Valine, ester with ganciclovir///C14H22N6O5///UNII-GCU97FKN3R///Valganciclovir [INN:BAN]///AC1L20JF///AC1Q63EV///CHEBI:63635///DB01610///NCGC00168779-01///RS 79070///LS-173677///D02495///RO1079070/194///L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)-3-hydroxypropyl ester///I06-1704///[2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate///2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate///5-Amino-3-[1-(hydroxymethyl)-2-(L-valyloxy)ethoxymethyl]-6,7-dihydro-3H-imidazo[4,5-d]pyrimidin-7-one///Ro-1079070/194///Valcytereg///Apo-valganciclovir///L-Valine, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-3-hydroxypropyl ester///Auro-valganciclovir///Teva-valganciclovir///CID64147///Mylan-valganciclovir///SCHEMBL28996///GTPL4716///CHEMBL1201314///SCHEMBL12672612///HY-A0032///DAP000646///AKOS015896083///AKOS015966553///CS-0950///CS-O-02567///AM018320///AM807983///AN-30788///DR001817///FT-0657132///Y0321///W-5321///2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl L-valinate///[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxy-propyl] (2S)-2-amino-3-methyl-butanoate",null,136084,"CHEBI:63635","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63635","The L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine.","C14H22N6O5","HMDB15548","http://www.hmdb.ca/metabolites/HMDB15548",null,"InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1","WPVFJKSGQUFQAP-GKAPJAKFSA-N",{"$nulls":6},354.165167804,"Valganciclovir","InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)","WPVFJKSGQUFQAP-UHFFFAOYSA-N","InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1","WPVFJKSGQUFQAP-GKAPJAKFSA-N",0,1,0,64147,"http://pubchem.ncbi.nlm.nih.gov/compound/64147","chebi///wikidata///hmdb","Valganciclovir///Cymeval///175865-60-8///Valganciclovir (INN)///Valganciclovir (Oral)///L-Valine, ester with ganciclovir///C14H22N6O5///UNII-GCU97FKN3R///Valganciclovir [INN:BAN]///AC1L20JF///AC1Q63EV///CHEBI:63635///DB01610///NCGC00168779-01///RS 79070///LS-173677///D02495///RO1079070/194///L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)-3-hydroxypropyl ester///I06-1704///[2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate///2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate///5-Amino-3-[1-(hydroxymethyl)-2-(L-valyloxy)ethoxymethyl]-6,7-dihydro-3H-imidazo[4,5-d]pyrimidin-7-one///Ro-1079070/194///Valcytereg///Apo-valganciclovir///L-Valine, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-3-hydroxypropyl ester///Auro-valganciclovir///Teva-valganciclovir///CID64147///Mylan-valganciclovir///SCHEMBL28996///GTPL4716///CHEMBL1201314///SCHEMBL12672612///HY-A0032///DAP000646///AKOS015896083///AKOS015966553///CS-0950///CS-O-02567///AM018320///AM807983///AN-30788///DR001817///FT-0657132///Y0321///W-5321///2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl L-valinate///[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxy-propyl] (2S)-2-amino-3-methyl-butanoate",null,2616,"D","GenotypeAN2",48594.0989867,14420.4909206,3.36979505444,0.0198941537275,"355.1590@8.72",0.257944533146,8.72]
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-2.01510150677, 0.00054857990946]",0.00664850021244,"JZSJIASBMOIIKI-RUKPJNHUSA-N",59305,{"$nulls":3},"C18H26O7","HMDB60933","http://www.hmdb.ca/metabolites/HMDB60933",null,"InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1","JZSJIASBMOIIKI-RUKPJNHUSA-N",{"$nulls":6},354.167853172,"Propofol Glucuronide","InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)","JZSJIASBMOIIKI-UHFFFAOYSA-N","InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1","JZSJIASBMOIIKI-RUKPJNHUSA-N",0,1,0,71751823,"http://pubchem.ncbi.nlm.nih.gov/compound/71751823","hmdb","Propofol Glucuronide///Propofol-D-glucuronide///UNII-79NPJ6GX2W///79NPJ6GX2W///114991-26-3///Propofol |A-D-Glucuronide///ZINC77312651///FT-0674083///W-200872///2,6-Bis(1-methylethyl)phenyl |A-D-Glucopyranosiduronic Acid///beta-D-Glucopyranosiduronic acid, 2,6-bis(1-methylethyl)phenyl",null,59305,{"$nulls":3},"C18H26O7","HMDB60933","http://www.hmdb.ca/metabolites/HMDB60933",null,"InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1","JZSJIASBMOIIKI-RUKPJNHUSA-N",{"$nulls":6},354.167853172,"Propofol Glucuronide","InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)","JZSJIASBMOIIKI-UHFFFAOYSA-N","InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1","JZSJIASBMOIIKI-RUKPJNHUSA-N",0,1,0,71751823,"http://pubchem.ncbi.nlm.nih.gov/compound/71751823","hmdb","Propofol Glucuronide///Propofol-D-glucuronide///UNII-79NPJ6GX2W///79NPJ6GX2W///114991-26-3///Propofol |A-D-Glucuronide///ZINC77312651///FT-0674083///W-200872///2,6-Bis(1-methylethyl)phenyl |A-D-Glucopyranosiduronic Acid///beta-D-Glucopyranosiduronic acid, 2,6-bis(1-methylethyl)phenyl",null,2616,"D","GenotypeAN2",48594.0989867,14420.4909206,3.36979505444,0.0198941537275,"355.1590@8.72",0.257944533146,8.72]
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5-deoxy-2-O-(2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl)-3-C-formyl-///(2R,3R)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]butanedial",null,2616,"D","GenotypeAN2",48594.0989867,14420.4909206,3.36979505444,0.0198941537275,"355.1590@8.72",0.257944533146,8.72]
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acid///AC1NUQFB///C04655///CHEBI:15608///ZINC8219583///LMFA01170074///NSC244386///LP079623///(1S,2S)-1-DECYL-2-HYDROXYPROPANE-1,2,3-TRICARBOXYLIC ACID",null,2616,"D","GenotypeAN2",48594.0989867,14420.4909206,3.36979505444,0.0198941537275,"355.1590@8.72",0.257944533146,8.72]
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5,7-dihydroxy-6-(1-methyl-2-pyrrolidinyl)-2-phenyl-///2255-62-1///C10601///AC1L9DJ5///CHEBI:6011///CTK8H6840///LMPK12110159///HE205132///5,7-dihydroxy-6-(1-methylpyrrolidin-2-yl)-2-phenylchromen-4-one///4H-1-BENZOPYRAN-4-ONE,5,7-DIHYDROXY-6-(1-METHYL-2-PYRROLIDINYL)-2-PHENYL- (9CI)",null,2616,"D","GenotypeAN2",48594.0989867,14420.4909206,3.36979505444,0.0198941537275,"355.1590@8.72",0.257944533146,8.72]
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8318///N-(3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide///UNII-101V41EEA4///CHEBI:63956///HSDB 6691///PMHURSZHKKJGBM-UHFFFAOYSA-N///2,6-Dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)benzamide///2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide///EPA Pesticide Chemical Code 125851///DSSTox_CID_4159///DSSTox_RID_77309///DSSTox_GSID_24159///N-(3-(1-Ethyl-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide///Benzamide, 2,6-dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)-///Benzamide, N-[3-(1-ethyl-1-methylpropyl)-5-isoxazolyl]-2,6-dimethoxy-///CAS-82558-50-7///Knot out///Benzamide, N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxy-///N-[3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl]-2,6-dimethoxybenzamide///N-[3-(1-ethyl-1-methylpropyl)isoxazol-5-yl]-2,6-dimethoxybenzamide///N-[3-(1-ethyl-1-methylpropyl]-5-isoxazolyl]-2,6-dimethoxybenzamide///AC1L2K9V///AC1Q5O1O///SCHEMBL54432///36138_RIEDEL///CHEMBL2142789///36138_FLUKA///CTK8G0402///PMHURSZHKKJGBM-UHFFFAOYSA-///101V41EEA4///ZINC2004090///Tox21_201574///Tox21_300696///AR-1H8167///NCGC00164275-01///NCGC00164275-02///NCGC00164275-03",null,94797,"CHEBI:63956","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63956","A benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 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8318///N-(3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide///UNII-101V41EEA4///CHEBI:63956///HSDB 6691///PMHURSZHKKJGBM-UHFFFAOYSA-N///2,6-Dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)benzamide///2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide///EPA Pesticide Chemical Code 125851///DSSTox_CID_4159///DSSTox_RID_77309///DSSTox_GSID_24159///N-(3-(1-Ethyl-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide///Benzamide, 2,6-dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)-///Benzamide, N-[3-(1-ethyl-1-methylpropyl)-5-isoxazolyl]-2,6-dimethoxy-///CAS-82558-50-7///Knot out///Benzamide, N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxy-///N-[3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl]-2,6-dimethoxybenzamide///N-[3-(1-ethyl-1-methylpropyl)isoxazol-5-yl]-2,6-dimethoxybenzamide///N-[3-(1-ethyl-1-methylpropyl]-5-isoxazolyl]-2,6-dimethoxybenzamide///AC1L2K9V///AC1Q5O1O///SCHEMBL54432///36138_RIEDEL///CHEMBL2142789///36138_FLUKA///CTK8G0402///PMHURSZHKKJGBM-UHFFFAOYSA-///101V41EEA4///ZINC2004090///Tox21_201574///Tox21_300696///AR-1H8167///NCGC00164275-01///NCGC00164275-02///NCGC00164275-03",null,2616,"D","GenotypeAN2",48594.0989867,14420.4909206,3.36979505444,0.0198941537275,"355.1590@8.72",0.257944533146,8.72]
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2-O-b-D-glucoside","InChI=1S/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3","LDPSEQUXUZQNEM-UHFFFAOYSA-N","InChI=1S/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3","LDPSEQUXUZQNEM-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside",null,66721,{"$nulls":3},"C16H28O7","HMDB33221","http://www.hmdb.ca/metabolites/HMDB33221",null,"InChI=1S/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3","LDPSEQUXUZQNEM-UHFFFAOYSA-N",{"$nulls":6},332.183503236,"(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside","InChI=1S/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3","LDPSEQUXUZQNEM-UHFFFAOYSA-N","InChI=1S/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3","LDPSEQUXUZQNEM-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside",null,2616,"D","GenotypeAN2",48594.0989867,14420.4909206,3.36979505444,0.0198941537275,"355.1590@8.72",0.257944533146,8.72]
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4-glucoside","InChI=1S/C16H28O7/c1-9(2)16(5-3-10(7-17)4-6-16)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,9,11-15,17-21H,4-8H2,1-2H3","WBDMFFSFFQSHFV-UHFFFAOYSA-N","InChI=1S/C16H28O7/c1-9(2)16(5-3-10(7-17)4-6-16)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,9,11-15,17-21H,4-8H2,1-2H3","WBDMFFSFFQSHFV-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,132466,{"$nulls":3},"C16H28O7","HMDB38981","http://www.hmdb.ca/metabolites/HMDB38981",null,"InChI=1S/C16H28O7/c1-9(2)16(5-3-10(7-17)4-6-16)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,9,11-15,17-21H,4-8H2,1-2H3","WBDMFFSFFQSHFV-UHFFFAOYSA-N",{"$nulls":6},332.183503236,"(S)-p-Menth-1-ene-4,7-diol 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8-O-b-D-glucopyranoside","InChI=1S/C16H28O7/c1-10(7-17)5-3-4-6-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h3-5,11-21H,6-9H2,1-2H3","BMZXRCYRAQEICG-UHFFFAOYSA-N","InChI=1S/C16H28O7/c1-10(7-17)5-3-4-6-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h3-5,11-21H,6-9H2,1-2H3/b4-3-,10-5-","BMZXRCYRAQEICG-QQTPKPIZSA-N",0,1,0,null,null,"hmdb",null,null,10411,{"$nulls":3},"C16H28O7","HMDB38747","http://www.hmdb.ca/metabolites/HMDB38747",null,"InChI=1S/C16H28O7/c1-10(7-17)5-3-4-6-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h3-5,11-21H,6-9H2,1-2H3/b4-3-,10-5-","BMZXRCYRAQEICG-QQTPKPIZSA-N",{"$nulls":6},332.183503236,"(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside","InChI=1S/C16H28O7/c1-10(7-17)5-3-4-6-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h3-5,11-21H,6-9H2,1-2H3","BMZXRCYRAQEICG-UHFFFAOYSA-N","InChI=1S/C16H28O7/c1-10(7-17)5-3-4-6-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h3-5,11-21H,6-9H2,1-2H3/b4-3-,10-5-","BMZXRCYRAQEICG-QQTPKPIZSA-N",0,1,0,null,null,"hmdb",null,null,2616,"D","GenotypeAN2",48594.0989867,14420.4909206,3.36979505444,0.0198941537275,"355.1590@8.72",0.257944533146,8.72]
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glucoside","InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3","NWZYTZHMCGWGOF-UHFFFAOYSA-N","InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3","NWZYTZHMCGWGOF-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","(-)-(1R,2R,4S)-2-Hydroxy-1,8-cineole beta-D-glucopyranoside///(1R,2R,4S)-2-Hydroxy-1,8-cineole beta-D-glucopyranoside",null,84543,{"$nulls":3},"C16H28O7","HMDB33110","http://www.hmdb.ca/metabolites/HMDB33110",null,"InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3","NWZYTZHMCGWGOF-UHFFFAOYSA-N",{"$nulls":6},332.183503236,"(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol 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2-nitroaniline.","C6H4N3O2+",{"$nulls":3},"InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1","AYTSDBGAHOKDHJ-UHFFFAOYSA-N",{"$nulls":6},150.029802788,"2-Nitrobenzenediazonium","InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1","AYTSDBGAHOKDHJ-UHFFFAOYSA-N","InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1","AYTSDBGAHOKDHJ-UHFFFAOYSA-N",0,1,1,110493,"http://pubchem.ncbi.nlm.nih.gov/compound/110493","chebi","2-Nitrobenzenediazonium///25910-37-6///o-nitrobenzeneazo///2-nitrophenyldiazonium///Benzenediazonium, nitro-///Benzenediazonium, 2-nitro-///FASTORANGEGRSALT///UNII-44JW8Z2KXD///AC1L37SZ///44JW8Z2KXD///SCHEMBL1411626///SCHEMBL6650736///C6H4N3O2+///CHEBI:64467///CTK0I5609///ZINC6095483///EINECS 247-334-5///OR040065///OR249499///OR249500///228574-48-9///27457-50-7///45879-21-8///916803-48-0",null,6865,"CHEBI:64467","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64467","The aromatic diazonium ion formed from diazotisation of the amino group in 2-nitroaniline.","C6H4N3O2+",{"$nulls":3},"InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1","AYTSDBGAHOKDHJ-UHFFFAOYSA-N",{"$nulls":6},150.029802788,"2-Nitrobenzenediazonium","InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1","AYTSDBGAHOKDHJ-UHFFFAOYSA-N","InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1","AYTSDBGAHOKDHJ-UHFFFAOYSA-N",0,1,1,110493,"http://pubchem.ncbi.nlm.nih.gov/compound/110493","chebi","2-Nitrobenzenediazonium///25910-37-6///o-nitrobenzeneazo///2-nitrophenyldiazonium///Benzenediazonium, nitro-///Benzenediazonium, 2-nitro-///FASTORANGEGRSALT///UNII-44JW8Z2KXD///AC1L37SZ///44JW8Z2KXD///SCHEMBL1411626///SCHEMBL6650736///C6H4N3O2+///CHEBI:64467///CTK0I5609///ZINC6095483///EINECS 247-334-5///OR040065///OR249499///OR249500///228574-48-9///27457-50-7///45879-21-8///916803-48-0",null,2026,"D","GenotypeAN2",187174.502592,66144.1758026,2.82979567468,0.0366835348576,"151.0403@3.50",0.317029895219,3.5]
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4-nitroaniline.","C6H4N3O2+",{"$nulls":3},"InChI=1S/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1","ICMFHHGKLRTCBM-UHFFFAOYSA-N",{"$nulls":6},150.029802788,"4-Nitrophenyldiazonium","InChI=1S/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1","ICMFHHGKLRTCBM-UHFFFAOYSA-N","InChI=1S/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1","ICMFHHGKLRTCBM-UHFFFAOYSA-N",0,1,1,66851,"http://pubchem.ncbi.nlm.nih.gov/compound/66851","chebi","4-Nitrophenyldiazonium///4-Nitrobenzenediazonium///p-nitrobenzeneazo///para-nitrobenzeneazo///Benzenediazonium, 4-nitro-///4-nitrobenzenediazonium cation///14368-49-1///AC1Q4PUC///(4-Nitrophenylazo)radical///Benzenediazonium,4-nitro-///AC1L26AZ///100-05-0 (chloride)///SCHEMBL110813///SCHEMBL110814///CHEBI:64469///CTK4C3758///2-(4-Nitrophenyl)diazene-1-ylium///ZINC4521717///EINECS 238-340-9///AR-1G4123///ZINC04521717///Fast scarlet GG (C.I. 37010)///AKOS015889622///LS-190296///I01-19424///InChI=1/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1///120600-85-3///15151-17-4///154960-09-5///198975-25-6",null,46915,"CHEBI:64469","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64469","The aromatic diazonium ion formed from diazotisation of the amino group in 4-nitroaniline.","C6H4N3O2+",{"$nulls":3},"InChI=1S/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1","ICMFHHGKLRTCBM-UHFFFAOYSA-N",{"$nulls":6},150.029802788,"4-Nitrophenyldiazonium","InChI=1S/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1","ICMFHHGKLRTCBM-UHFFFAOYSA-N","InChI=1S/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1","ICMFHHGKLRTCBM-UHFFFAOYSA-N",0,1,1,66851,"http://pubchem.ncbi.nlm.nih.gov/compound/66851","chebi","4-Nitrophenyldiazonium///4-Nitrobenzenediazonium///p-nitrobenzeneazo///para-nitrobenzeneazo///Benzenediazonium, 4-nitro-///4-nitrobenzenediazonium cation///14368-49-1///AC1Q4PUC///(4-Nitrophenylazo)radical///Benzenediazonium,4-nitro-///AC1L26AZ///100-05-0 (chloride)///SCHEMBL110813///SCHEMBL110814///CHEBI:64469///CTK4C3758///2-(4-Nitrophenyl)diazene-1-ylium///ZINC4521717///EINECS 238-340-9///AR-1G4123///ZINC04521717///Fast scarlet GG (C.I. 37010)///AKOS015889622///LS-190296///I01-19424///InChI=1/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1///120600-85-3///15151-17-4///154960-09-5///198975-25-6",null,2026,"D","GenotypeAN2",187174.502592,66144.1758026,2.82979567468,0.0366835348576,"151.0403@3.50",0.317029895219,3.5]
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It has been isolated from Piper nigrum.","C8H6O3","HMDB32612","http://www.hmdb.ca/metabolites/HMDB32612",null,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2","SATCULPHIDQDRE-UHFFFAOYSA-N",null,"C10812","http://www.genome.jp/dbget-bin/www_bget?C10812",{"$nulls":3},150.031694052,"PIPERONAL","InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2","SATCULPHIDQDRE-UHFFFAOYSA-N","InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2","SATCULPHIDQDRE-UHFFFAOYSA-N",0,1,0,8438,"http://pubchem.ncbi.nlm.nih.gov/compound/8438","chebi///wikidata///hmdb","PIPERONAL///Piperonyl aldehyde///120-57-0///Heliotropine///Heliotropin///1,3-Benzodioxole-5-carbaldehyde///1,3-Benzodioxole-5-carboxaldehyde///Piperonaldehyde///Piperonylaldehyde///Geliotropin///3,4-Methylenedioxybenzaldehyde///5-Formyl-1,3-benzodioxole///Protocatechuic aldehyde methylene ether///3,4-(Methylenedioxy)benzaldehyde///3,4-Dihydroxybenzaldehyde methylene ketal///3,4-Bis(methylenedioxy)benzaldehyde///Dioxymethylene-protocatechuic aldehyde///Benzo[D][1,3]Dioxole-5-Carbaldehyde///3,4-Dimethylenedioxybenzaldehyde///Heliotropin (natural)///benzo[1,3]dioxole-5-carbaldehyde///3,4-Methylene-dihydroxybenzaldehyde///NSC 26826///Benzaldehyde, 3,4-(methylenedioxy)-///UNII-KE109YAK00///FEMA No. 2911///CCRIS 5928///CHEBI:8240///HSDB 581///KE109YAK00///SATCULPHIDQDRE-UHFFFAOYSA-N///EINECS 204-409-7///2H-1,3-Benzodioxole-5-Carbaldehyde///Dioxymethylene protocatechuic aldehyde///AI3-01198///30024-74-9///2H-benzo[d]1,3-dioxolane-5-carbaldehyde///PubChem15357///DSSTox_CID_5924///4-methylenedioxybenzaldehyde///AC1Q6PW7///DSSTox_RID_77967///DSSTox_GSID_25924///SCHEMBL29318///P49104_ALDRICH///W291102_ALDRICH///3,4-Methylendioxy-benzaldehyde///AC1L1R01///CHEMBL271663///ZINC1953",null,111618,"CHEBI:8240","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8240","An arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum.","C8H6O3","HMDB32612","http://www.hmdb.ca/metabolites/HMDB32612",null,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2","SATCULPHIDQDRE-UHFFFAOYSA-N",null,"C10812","http://www.genome.jp/dbget-bin/www_bget?C10812",{"$nulls":3},150.031694052,"PIPERONAL","InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2","SATCULPHIDQDRE-UHFFFAOYSA-N","InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2","SATCULPHIDQDRE-UHFFFAOYSA-N",0,1,0,8438,"http://pubchem.ncbi.nlm.nih.gov/compound/8438","chebi///wikidata///hmdb","PIPERONAL///Piperonyl aldehyde///120-57-0///Heliotropine///Heliotropin///1,3-Benzodioxole-5-carbaldehyde///1,3-Benzodioxole-5-carboxaldehyde///Piperonaldehyde///Piperonylaldehyde///Geliotropin///3,4-Methylenedioxybenzaldehyde///5-Formyl-1,3-benzodioxole///Protocatechuic aldehyde methylene ether///3,4-(Methylenedioxy)benzaldehyde///3,4-Dihydroxybenzaldehyde methylene ketal///3,4-Bis(methylenedioxy)benzaldehyde///Dioxymethylene-protocatechuic aldehyde///Benzo[D][1,3]Dioxole-5-Carbaldehyde///3,4-Dimethylenedioxybenzaldehyde///Heliotropin (natural)///benzo[1,3]dioxole-5-carbaldehyde///3,4-Methylene-dihydroxybenzaldehyde///NSC 26826///Benzaldehyde, 3,4-(methylenedioxy)-///UNII-KE109YAK00///FEMA No. 2911///CCRIS 5928///CHEBI:8240///HSDB 581///KE109YAK00///SATCULPHIDQDRE-UHFFFAOYSA-N///EINECS 204-409-7///2H-1,3-Benzodioxole-5-Carbaldehyde///Dioxymethylene protocatechuic aldehyde///AI3-01198///30024-74-9///2H-benzo[d]1,3-dioxolane-5-carbaldehyde///PubChem15357///DSSTox_CID_5924///4-methylenedioxybenzaldehyde///AC1Q6PW7///DSSTox_RID_77967///DSSTox_GSID_25924///SCHEMBL29318///P49104_ALDRICH///W291102_ALDRICH///3,4-Methylendioxy-benzaldehyde///AC1L1R01///CHEMBL271663///ZINC1953",null,2026,"D","GenotypeAN2",187174.502592,66144.1758026,2.82979567468,0.0366835348576,"151.0403@3.50",0.317029895219,3.5]
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0.00054857990946]",0.00114849069802,"NRORKJAOHOBIMQ-UHFFFAOYSA-N",83256,{"$nulls":3},"C4H7NS2","HMDB38442","http://www.hmdb.ca/metabolites/HMDB38442",null,"InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3","NRORKJAOHOBIMQ-UHFFFAOYSA-N",{"$nulls":6},133.001991224,"1-isothiocyanato-2-(methylsulfanyl)ethane","InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3","NRORKJAOHOBIMQ-UHFFFAOYSA-N","InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3","NRORKJAOHOBIMQ-UHFFFAOYSA-N",0,1,0,11528349,"http://pubchem.ncbi.nlm.nih.gov/compound/11528349","hmdb","1-isothiocyanato-2-(methylsulfanyl)ethane///Ethane, 1-isothiocyanato-2-(methylthio)-///SCHEMBL10585683///CTK1C7948///2-(Methylthio)ethyl isothiocyanate///ZINC69012246///1-Isothiocyanato-2-(methylthio)ethane///AKOS013282544///NE19397///OR271164///4430-37-9",null,83256,{"$nulls":3},"C4H7NS2","HMDB38442","http://www.hmdb.ca/metabolites/HMDB38442",null,"InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3","NRORKJAOHOBIMQ-UHFFFAOYSA-N",{"$nulls":6},133.001991224,"1-isothiocyanato-2-(methylsulfanyl)ethane","InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3","NRORKJAOHOBIMQ-UHFFFAOYSA-N","InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3","NRORKJAOHOBIMQ-UHFFFAOYSA-N",0,1,0,11528349,"http://pubchem.ncbi.nlm.nih.gov/compound/11528349","hmdb","1-isothiocyanato-2-(methylsulfanyl)ethane///Ethane, 1-isothiocyanato-2-(methylthio)-///SCHEMBL10585683///CTK1C7948///2-(Methylthio)ethyl isothiocyanate///ZINC69012246///1-Isothiocyanato-2-(methylthio)ethane///AKOS013282544///NE19397///OR271164///4430-37-9",null,2026,"D","GenotypeAN2",187174.502592,66144.1758026,2.82979567468,0.0366835348576,"151.0403@3.50",0.317029895219,3.5]
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0.00054857990946]",2.51825930929E-3,"AHLDCEZSQNGEFT-UHFFFAOYSA-N",2527,{"$nulls":3},"C6H8O3","HMDB38072","http://www.hmdb.ca/metabolites/HMDB38072",null,"InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3","AHLDCEZSQNGEFT-UHFFFAOYSA-N",{"$nulls":6},128.047344116,"SOLERONE","InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3","AHLDCEZSQNGEFT-UHFFFAOYSA-N","InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3","AHLDCEZSQNGEFT-UHFFFAOYSA-N",0,1,0,62856,"http://pubchem.ncbi.nlm.nih.gov/compound/62856","hmdb","SOLERONE///5-acetyloxolan-2-one///5-Acetyltetrahydrofuran-2-One///29393-32-6///5-Acetyldihydro-2(3H)-furanone///5-Acetyldihydrofuran-2(3H)-one///2(3H)-Furanone,5-acetyldihydro-///2(3H)-Furanone, 5-acetyldihydro-///AC1L1XXA///5-Acetyl-gamma-butryolactone///SCHEMBL274337///AC1Q1K13///gamma-acetyl-gamma-butyrolactone///CTK4G3220///AHLDCEZSQNGEFT-UHFFFAOYSA-N///EINECS 249-603-2///4-Hydroxy-5-oxohexanoic acid lactone///4-Hydroxy-5-ketohexanoic acid lactone///AKOS006230435///OR22581///xi-5-Acetyltetrahydro-2(3H)-furanone///AK-81873///HE011837///Hexanoic acid, 4-hydroxy-5-oxo-, lactone///4-Hydroxy-5-oxohexanoic acid gamma-lactone///AI3-25454///DB-006930///FT-0619940///Hexanoic acid, 4-hydroxy-5-oxo-, gamma-lactone",null,2527,{"$nulls":3},"C6H8O3","HMDB38072","http://www.hmdb.ca/metabolites/HMDB38072",null,"InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3","AHLDCEZSQNGEFT-UHFFFAOYSA-N",{"$nulls":6},128.047344116,"SOLERONE","InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3","AHLDCEZSQNGEFT-UHFFFAOYSA-N","InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3","AHLDCEZSQNGEFT-UHFFFAOYSA-N",0,1,0,62856,"http://pubchem.ncbi.nlm.nih.gov/compound/62856","hmdb","SOLERONE///5-acetyloxolan-2-one///5-Acetyltetrahydrofuran-2-One///29393-32-6///5-Acetyldihydro-2(3H)-furanone///5-Acetyldihydrofuran-2(3H)-one///2(3H)-Furanone,5-acetyldihydro-///2(3H)-Furanone, 5-acetyldihydro-///AC1L1XXA///5-Acetyl-gamma-butryolactone///SCHEMBL274337///AC1Q1K13///gamma-acetyl-gamma-butyrolactone///CTK4G3220///AHLDCEZSQNGEFT-UHFFFAOYSA-N///EINECS 249-603-2///4-Hydroxy-5-oxohexanoic acid lactone///4-Hydroxy-5-ketohexanoic acid lactone///AKOS006230435///OR22581///xi-5-Acetyltetrahydro-2(3H)-furanone///AK-81873///HE011837///Hexanoic acid, 4-hydroxy-5-oxo-, lactone///4-Hydroxy-5-oxohexanoic acid gamma-lactone///AI3-25454///DB-006930///FT-0619940///Hexanoic acid, 4-hydroxy-5-oxo-, gamma-lactone",null,2026,"D","GenotypeAN2",187174.502592,66144.1758026,2.82979567468,0.0366835348576,"151.0403@3.50",0.317029895219,3.5]
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10356.7978515625), (127.03980255126953, 17400.466796875), (128.02006530761719, 47856.5703125), (130.59597778320312, 4085.44873046875), (131.9749755859375, 5116.20166015625), (133.97543334960938, 20001.8671875), (136.01553344726562, 16625.859375), (138.98042297363281, 7605.78564453125), (139.03858947753906, 5154.775390625), (141.05500793457031, 160754.21875), (143.62692260742188, 5671.63232421875), (150.01469421386719, 10519.126953125), (150.02729797363281, 5914.5732421875), (150.05575561523438, 48873.55859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPGPQVKJUYKKNN-LDIADDGTSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0121048974826,"VPGPQVKJUYKKNN-LDIADDGTSA-N",129544,"CHEBI:63735///CHEBI:63693","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63735///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63693","A monocarboxylic acid that is (2Z,4E)-hexa-2,4-dienoic acid in which the hydrogen at position 2 is replaced by a hydroxy group.///A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid.","C6H8O3",{"$nulls":3},"InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4-","VPGPQVKJUYKKNN-LDIADDGTSA-N",{"$nulls":3},"LMFA01030943","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030943",null,128.047344116,"(2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid","InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)","VPGPQVKJUYKKNN-UHFFFAOYSA-N","InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4-","VPGPQVKJUYKKNN-LDIADDGTSA-N",0,1,0,5281908,"http://pubchem.ncbi.nlm.nih.gov/compound/5281908","chebi///lipidmaps","(2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid///(Z,Z)-2-hydroxyhexa-2,4-dienoic acid///CHEBI:63735///C20240",null,129544,"CHEBI:63735///CHEBI:63693","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63735///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63693","A monocarboxylic acid that is (2Z,4E)-hexa-2,4-dienoic acid in which the hydrogen at position 2 is replaced by a hydroxy group.///A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid.","C6H8O3",{"$nulls":3},"InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4-","VPGPQVKJUYKKNN-LDIADDGTSA-N",{"$nulls":3},"LMFA01030943","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030943",null,128.047344116,"(2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid","InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)","VPGPQVKJUYKKNN-UHFFFAOYSA-N","InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4-","VPGPQVKJUYKKNN-LDIADDGTSA-N",0,1,0,5281908,"http://pubchem.ncbi.nlm.nih.gov/compound/5281908","chebi///lipidmaps","(2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid///(Z,Z)-2-hydroxyhexa-2,4-dienoic acid///CHEBI:63735///C20240",null,2026,"D","GenotypeAN2",187174.502592,66144.1758026,2.82979567468,0.0366835348576,"151.0403@3.50",0.317029895219,3.5]
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[151,3.6343291,8727287,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.715126037597656, 3654.484375), (53.003044128417969, 3961.988525390625), (53.039554595947266, 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0.00054857990946]",0.01001830307,"FMIGBDLVHMCZSR-UHFFFAOYSA-N",29764,{"$nulls":3},"C6H8O3",{"$nulls":3},"InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9/h7H,1,3,5H2,(H,8,9)","FMIGBDLVHMCZSR-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050273","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050273",null,128.047344116,"6-hydroxy-2-hexynoic acid","InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9/h7H,1,3,5H2,(H,8,9)","FMIGBDLVHMCZSR-UHFFFAOYSA-N","InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9/h7H,1,3,5H2,(H,8,9)","FMIGBDLVHMCZSR-UHFFFAOYSA-N",0,1,0,5312826,"http://pubchem.ncbi.nlm.nih.gov/compound/5312826","lipidmaps","6-hydroxy-2-hexynoic acid///6-hydroxyhex-2-ynoic acid///2-Hexynoic acid, 6-hydroxy-///LMFA01050273///AC1NSNNB///AKOS006377883///858203-02-8",null,29764,{"$nulls":3},"C6H8O3",{"$nulls":3},"InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9/h7H,1,3,5H2,(H,8,9)","FMIGBDLVHMCZSR-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050273","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050273",null,128.047344116,"6-hydroxy-2-hexynoic acid","InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9/h7H,1,3,5H2,(H,8,9)","FMIGBDLVHMCZSR-UHFFFAOYSA-N","InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9/h7H,1,3,5H2,(H,8,9)","FMIGBDLVHMCZSR-UHFFFAOYSA-N",0,1,0,5312826,"http://pubchem.ncbi.nlm.nih.gov/compound/5312826","lipidmaps","6-hydroxy-2-hexynoic acid///6-hydroxyhex-2-ynoic acid///2-Hexynoic acid, 6-hydroxy-///LMFA01050273///AC1NSNNB///AKOS006377883///858203-02-8",null,2026,"D","GenotypeAN2",187174.502592,66144.1758026,2.82979567468,0.0366835348576,"151.0403@3.50",0.317029895219,3.5]
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group.","C5H8N2O2",{"$nulls":3},"InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)","DXWQLTOXWVWMOH-UHFFFAOYSA-N",null,"C05715","http://www.genome.jp/dbget-bin/www_bget?C05715","LMFA01100037","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01100037",null,128.058577496,"4-Amino-4-cyanobutanoic acid","InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)","DXWQLTOXWVWMOH-UHFFFAOYSA-N","InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)","DXWQLTOXWVWMOH-UHFFFAOYSA-N",0,1,0,440769,"http://pubchem.ncbi.nlm.nih.gov/compound/440769","chebi///lipidmaps","4-Amino-4-cyanobutanoic acid///4-Amino-4-cyanobutyric acid///4-amino-4-cyano-butanoic acid///C05715///AC1L99XJ///SCHEMBL1988711///gamma-Amino-gamma-cyanobutanoate///CHEBI:28474///CTK8I1727///Butyric acid, 4-amino-4-cyano-///Butanoic acid, 4-amino-4-cyano-///LMFA01100037///AKOS006365730///BUTANOIC 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thymine.","C5H8N2O2","HMDB00079","http://www.hmdb.ca/metabolites/HMDB00079",null,"InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)","NBAKTGXDIBVZOO-UHFFFAOYSA-N",null,"C00906","http://www.genome.jp/dbget-bin/www_bget?C00906",null,null,"DIHYDRO-THYMINE",128.058577496,"Dihydrothymine","InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)","NBAKTGXDIBVZOO-UHFFFAOYSA-N","InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)","NBAKTGXDIBVZOO-UHFFFAOYSA-N",0,1,0,93556,"http://pubchem.ncbi.nlm.nih.gov/compound/93556","chebi///wikidata///metacyc///hmdb","Dihydrothymine///5,6-Dihydro-5-methyluracil///5,6-Dihydrothymine///5-Methyl-5,6-dihydrouracil///696-04-8///5-methyl-hydrouracil///Hydrouracil, 5-methyl-///5-Methyldihydropyrimidine-2,4(1H,3H)-dione///5-methyl-1,3-diazinane-2,4-dione///C5H8N2O2///NBAKTGXDIBVZOO-UHFFFAOYSA-N///5,6-Dihydro-5-methyl-2,4-dioxypyrimidine///5,6-Dihydro-2,4-dihydroxy-5-methylpyrimidine///dihydro-5-methyl-2,4(1H,3H)-Pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, dihydro-5-methyl-///5-methyl-1,3,5,6-tetrahydropyrimidine-2,4-dione///dihydrothymine crystalline///AC1L3QFW///AC1Q2RFT///AC1Q6GJS///Thymine, 5,6-dihydro-///SCHEMBL48294///CHEBI:27468///CTK5D0590///HMDB00079///Hydrouracil, 5-methyl- (8CI)///BB_SC-1351///HMS1790A09///NSC44131///EINECS 211-787-7///AR-1G9020///BBL027888///CM-436///GEO-01093///NSC 44131///NSC-44131///SBB058146///STL007737///STL042697///5-methylhexahydropyrimidine-2,4-dione///AKOS000121569///AKOS005697994///AKOS016050499///MCULE-1498737305///TRA0159105///AK499578///AN-47262///HE017537///HE151146///K164",null,79025,"CHEBI:27468","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27468","A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine.","C5H8N2O2","HMDB00079","http://www.hmdb.ca/metabolites/HMDB00079",null,"InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)","NBAKTGXDIBVZOO-UHFFFAOYSA-N",null,"C00906","http://www.genome.jp/dbget-bin/www_bget?C00906",null,null,"DIHYDRO-THYMINE",128.058577496,"Dihydrothymine","InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)","NBAKTGXDIBVZOO-UHFFFAOYSA-N","InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)","NBAKTGXDIBVZOO-UHFFFAOYSA-N",0,1,0,93556,"http://pubchem.ncbi.nlm.nih.gov/compound/93556","chebi///wikidata///metacyc///hmdb","Dihydrothymine///5,6-Dihydro-5-methyluracil///5,6-Dihydrothymine///5-Methyl-5,6-dihydrouracil///696-04-8///5-methyl-hydrouracil///Hydrouracil, 5-methyl-///5-Methyldihydropyrimidine-2,4(1H,3H)-dione///5-methyl-1,3-diazinane-2,4-dione///C5H8N2O2///NBAKTGXDIBVZOO-UHFFFAOYSA-N///5,6-Dihydro-5-methyl-2,4-dioxypyrimidine///5,6-Dihydro-2,4-dihydroxy-5-methylpyrimidine///dihydro-5-methyl-2,4(1H,3H)-Pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, dihydro-5-methyl-///5-methyl-1,3,5,6-tetrahydropyrimidine-2,4-dione///dihydrothymine crystalline///AC1L3QFW///AC1Q2RFT///AC1Q6GJS///Thymine, 5,6-dihydro-///SCHEMBL48294///CHEBI:27468///CTK5D0590///HMDB00079///Hydrouracil, 5-methyl- (8CI)///BB_SC-1351///HMS1790A09///NSC44131///EINECS 211-787-7///AR-1G9020///BBL027888///CM-436///GEO-01093///NSC 44131///NSC-44131///SBB058146///STL007737///STL042697///5-methylhexahydropyrimidine-2,4-dione///AKOS000121569///AKOS005697994///AKOS016050499///MCULE-1498737305///TRA0159105///AK499578///AN-47262///HE017537///HE151146///K164",null,2026,"D","GenotypeAN2",187174.502592,66144.1758026,2.82979567468,0.0366835348576,"151.0403@3.50",0.317029895219,3.5]
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0.00054857990946]",0.00942047852278,"ADNFTGVUUFRKSK-IVGOSRDQSA-N",1465,{"$nulls":3},"C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2+,6-3?","ADNFTGVUUFRKSK-IVGOSRDQSA-N",null,"C06760","http://www.genome.jp/dbget-bin/www_bget?C06760",null,null,"CPD-8781",156.042258736,"2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","ADNFTGVUUFRKSK-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2+,6-3?","ADNFTGVUUFRKSK-IVGOSRDQSA-N",0,1,0,25245431,"http://pubchem.ncbi.nlm.nih.gov/compound/25245431","metacyc","2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate",null,1465,{"$nulls":3},"C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2+,6-3?","ADNFTGVUUFRKSK-IVGOSRDQSA-N",null,"C06760","http://www.genome.jp/dbget-bin/www_bget?C06760",null,null,"CPD-8781",156.042258736,"2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","ADNFTGVUUFRKSK-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2+,6-3?","ADNFTGVUUFRKSK-IVGOSRDQSA-N",0,1,0,25245431,"http://pubchem.ncbi.nlm.nih.gov/compound/25245431","metacyc","2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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(1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1","PUCYIVFXTPWJDD-VDTYLAMSSA-N",{"$nulls":6},156.042258736,"(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)","PUCYIVFXTPWJDD-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1","PUCYIVFXTPWJDD-VDTYLAMSSA-N",0,1,0,3082341,"http://pubchem.ncbi.nlm.nih.gov/compound/3082341","chebi","(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid///(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid///cis-(-)-1,6-dihydroxy-2,4-cyclohexadiene-1-carboxylic acid///32359-20-9///CHEBI:37889///AC1MIYN4///SCHEMBL980075///CTK1C2470///OR177885///Cyclohexadiene-1,2-diol-1-carboxylic acid///(1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid///1alpha,2alpha-Dihydroxy-3,5-cyclohexadiene-1-carboxylic acid///2,4-Cyclohexadiene-1-carboxylic acid, 1,6-dihydroxy-, cis-(-)-///2,4-Cyclohexadiene-1-carboxylicacid, 1,6-dihydroxy-, (1S,6R)-",null,96834,"CHEBI:60131///CHEBI:37889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60131///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37889","The (1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1","PUCYIVFXTPWJDD-VDTYLAMSSA-N",{"$nulls":6},156.042258736,"(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)","PUCYIVFXTPWJDD-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1","PUCYIVFXTPWJDD-VDTYLAMSSA-N",0,1,0,3082341,"http://pubchem.ncbi.nlm.nih.gov/compound/3082341","chebi","(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid///(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid///cis-(-)-1,6-dihydroxy-2,4-cyclohexadiene-1-carboxylic acid///32359-20-9///CHEBI:37889///AC1MIYN4///SCHEMBL980075///CTK1C2470///OR177885///Cyclohexadiene-1,2-diol-1-carboxylic acid///(1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid///1alpha,2alpha-Dihydroxy-3,5-cyclohexadiene-1-carboxylic acid///2,4-Cyclohexadiene-1-carboxylic acid, 1,6-dihydroxy-, cis-(-)-///2,4-Cyclohexadiene-1-carboxylicacid, 1,6-dihydroxy-, (1S,6R)-",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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(151.03981018066406, 18721.359375), (151.0478515625, 27358.80078125), (151.05897521972656, 704508.6875), (152.06129455566406, 16008.2177734375), (152.10762023925781, 131471.5), (155.975341796875, 28301.40234375), (157.52546691894531, 124261.453125), (160.03988647460938, 78391.609375), (160.07666015625, 31270.80859375), (161.06019592285156, 26437.556640625), (161.09619140625, 20384.630859375), (162.05534362792969, 636797.9375), (162.09184265136719, 889908.6875), (165.03939819335938, 23388.400390625), (178.05036926269531, 1214943.625), (178.08522033691406, 26826.537109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADNFTGVUUFRKSK-CVKAXNQFSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00942515385097,"ADNFTGVUUFRKSK-CVKAXNQFSA-N",1444,{"$nulls":3},"C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3?","ADNFTGVUUFRKSK-CVKAXNQFSA-N",{"$nulls":5},"CPD-9163",156.042258736,"2-hydroxy-5-methylmuconate semialdehyde","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","ADNFTGVUUFRKSK-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3?","ADNFTGVUUFRKSK-CVKAXNQFSA-N",0,1,0,44123387,"http://pubchem.ncbi.nlm.nih.gov/compound/44123387","metacyc","2-hydroxy-5-methylmuconate semialdehyde",null,1444,{"$nulls":3},"C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3?","ADNFTGVUUFRKSK-CVKAXNQFSA-N",{"$nulls":5},"CPD-9163",156.042258736,"2-hydroxy-5-methylmuconate semialdehyde","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","ADNFTGVUUFRKSK-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3?","ADNFTGVUUFRKSK-CVKAXNQFSA-N",0,1,0,44123387,"http://pubchem.ncbi.nlm.nih.gov/compound/44123387","metacyc","2-hydroxy-5-methylmuconate semialdehyde",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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major species at pH 7.3.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N",null,"C04558","http://www.genome.jp/dbget-bin/www_bget?C04558",null,null,"CPD-10824",156.042258736,"3-Methylmuconolactone","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N",0,1,0,97808,"http://pubchem.ncbi.nlm.nih.gov/compound/97808","chebi///metacyc","3-Methylmuconolactone///4-Carboxymethyl-3-methylbut-2-en-1,4-olide///2-Furanacetic acid, 2,5-dihydro-3-methyl-5-oxo-///6307-98-8///5-carboxymethyl-4-methylfuran-2(5H)-one///2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid///(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid///2-Furanacetic acid,5-dihydro-3-methyl-5-oxo-///AC1L3ZAO///AC1Q69KX///SCHEMBL12189516///CHEBI:16754///CTK2F4850///NSC43335///NSC48102///AR-1E1830///NSC 43335///NSC 48102///NSC-43335///NSC-48102///AKOS022635441///C04558///2-Furanacetic acid, 2,5-dihydro-3-methyl-5-oxo- (9CI)",null,38892,"CHEBI:57883///CHEBI:16754","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57883///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16754","A 5-oxo-2-furylacetic acid having a 3-methyl substituent.///A monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N",null,"C04558","http://www.genome.jp/dbget-bin/www_bget?C04558",null,null,"CPD-10824",156.042258736,"3-Methylmuconolactone","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N",0,1,0,97808,"http://pubchem.ncbi.nlm.nih.gov/compound/97808","chebi///metacyc","3-Methylmuconolactone///4-Carboxymethyl-3-methylbut-2-en-1,4-olide///2-Furanacetic acid, 2,5-dihydro-3-methyl-5-oxo-///6307-98-8///5-carboxymethyl-4-methylfuran-2(5H)-one///2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid///(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid///2-Furanacetic acid,5-dihydro-3-methyl-5-oxo-///AC1L3ZAO///AC1Q69KX///SCHEMBL12189516///CHEBI:16754///CTK2F4850///NSC43335///NSC48102///AR-1E1830///NSC 43335///NSC 48102///NSC-43335///NSC-48102///AKOS022635441///C04558///2-Furanacetic acid, 2,5-dihydro-3-methyl-5-oxo- (9CI)",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid.///The (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1","INCSWYKICIYAHB-WDSKDSINSA-N",null,"C04171","http://www.genome.jp/dbget-bin/www_bget?C04171",null,null,"DIHYDRO-DIOH-BENZOATE",156.042258736,"(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate","InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)","INCSWYKICIYAHB-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1","INCSWYKICIYAHB-WDSKDSINSA-N",0,1,0,9964159,"http://pubchem.ncbi.nlm.nih.gov/compound/9964159","chebi///metacyc","(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate///(2S,3S)-2,3-Dihydroxy-2,3-dihydroxybenzoate///(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid///C04171///SCHEMBL1970857///CHEBI:48968///CTK0H1097///ZINC901966///(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid///1,3-Cyclohexadiene-1-carboxylicacid, 5,6-dihydroxy-, (5S,6S)-///176487-06-2",null,49569,"CHEBI:58764///CHEBI:48968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58764///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48968","Conjugate base of (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid.///The (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1","INCSWYKICIYAHB-WDSKDSINSA-N",null,"C04171","http://www.genome.jp/dbget-bin/www_bget?C04171",null,null,"DIHYDRO-DIOH-BENZOATE",156.042258736,"(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate","InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)","INCSWYKICIYAHB-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1","INCSWYKICIYAHB-WDSKDSINSA-N",0,1,0,9964159,"http://pubchem.ncbi.nlm.nih.gov/compound/9964159","chebi///metacyc","(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate///(2S,3S)-2,3-Dihydroxy-2,3-dihydroxybenzoate///(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid///C04171///SCHEMBL1970857///CHEBI:48968///CTK0H1097///ZINC901966///(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid///1,3-Cyclohexadiene-1-carboxylicacid, 5,6-dihydroxy-, (5S,6S)-///176487-06-2",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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9CI",null,71944,{"$nulls":3},"C7H8O4","HMDB29610","http://www.hmdb.ca/metabolites/HMDB29610",null,"InChI=1S/C7H8O4/c8-2-1-6-3-5(4-9)7(10)11-6/h1,3,8-9H,2,4H2/b6-1+","LYJDVGNTDYPSTE-LZCJLJQNSA-N",{"$nulls":6},156.042258736,"Ascladiol","InChI=1S/C7H8O4/c8-2-1-6-3-5(4-9)7(10)11-6/h1,3,8-9H,2,4H2","LYJDVGNTDYPSTE-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-2-1-6-3-5(4-9)7(10)11-6/h1,3,8-9H,2,4H2/b6-1+","LYJDVGNTDYPSTE-LZCJLJQNSA-N",0,1,0,null,null,"hmdb","5-(2-Hydroxyethylidene)-4-(hydroxymethyl)-2(5H)-Furanone///5-(2-Hydroxyethylidene)-4-(hydroxymethyl)-2(5H)-furanone, 9CI",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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16278.767578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAWIHIJWNYOLBE-OKKQSCSOSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.006359585399,"QAWIHIJWNYOLBE-OKKQSCSOSA-N",98550,"CHEBI:74545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74545","An L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl group. A glutamine analogue antimetabolite, it interferes with glutamate metabolism and  several glutamate-dependent synthetic enzymes. It is obtained as a fermentation product of Streptomyces sviceus bacteria.","C5H7ClN2O3",{"$nulls":3},"InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1","QAWIHIJWNYOLBE-OKKQSCSOSA-N",{"$nulls":6},178.014519764,"acivicin","InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)","QAWIHIJWNYOLBE-UHFFFAOYSA-N","InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1","QAWIHIJWNYOLBE-OKKQSCSOSA-N",0,1,0,294641,"http://pubchem.ncbi.nlm.nih.gov/compound/294641","chebi///wikidata","acivicin///42228-92-2///AT-125///Acivicinum///Acivicine///Acivicino///AT 125///NSC 163501///NSC-163501///ACIA///NSC163501///UNII-O0X60K76I6///CHEBI:74545///U 42126///U-42,126///U-42126///(alphaS,5S)-alpha-Amino-3-chloro-2-isoxazoline-5-acetic acid///(alpha-S,5S)-alpha-Amino-3-chloro-4,5-dihydro-5-isoxazoleacetic acid///(2S)-2-Amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid///(2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]acetic acid///Acivicin [USAN:INN]///Acivicine [INN-French]///Acivicinum [INN-Latin]///Acivicino [INN-Spanish]///C5H7ClN2O3///L-(alphaS,5S)-alpha-amino-3-chloro-4,5-dihydro-5-isoxazoleacetic acid///BRN 1074648///NCGC00095996-01///(+)-Acivicin///Spectrum_000343///Acivicin (USAN/INN)///Spectrum3_001857///Spectrum4_000902///Spectrum5_001706///NCIMech_000028///AC1L6MD4///SCHEMBL4159///DSSTox_CID_26010///DSSTox_RID_81286///DSSTox_GSID_46010///BSPBio_003274///KBioGR_001364///KBioSS_000823///DivK1c_000672///SPECTRUM1502002///(alphaS,5S)-alpha-Amino-3-chlor-4,5-dihydro-5-isoxazolylessigsaeure///(S-(R*,R*))-4,5-Dihydro-alpha-amino-3-chloro-5-isoxazoleacetic acid///5-Isoxazoleacetic acid, alpha-amino-3-chloro-4,5-dihydro-, (S-(R*,R*))-///CHEMBL1231101///CTK8F7569",null,98550,"CHEBI:74545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74545","An L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl group. A glutamine analogue antimetabolite, it interferes with glutamate metabolism and  several glutamate-dependent synthetic enzymes. It is obtained as a fermentation product of Streptomyces sviceus bacteria.","C5H7ClN2O3",{"$nulls":3},"InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1","QAWIHIJWNYOLBE-OKKQSCSOSA-N",{"$nulls":6},178.014519764,"acivicin","InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)","QAWIHIJWNYOLBE-UHFFFAOYSA-N","InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1","QAWIHIJWNYOLBE-OKKQSCSOSA-N",0,1,0,294641,"http://pubchem.ncbi.nlm.nih.gov/compound/294641","chebi///wikidata","acivicin///42228-92-2///AT-125///Acivicinum///Acivicine///Acivicino///AT 125///NSC 163501///NSC-163501///ACIA///NSC163501///UNII-O0X60K76I6///CHEBI:74545///U 42126///U-42,126///U-42126///(alphaS,5S)-alpha-Amino-3-chloro-2-isoxazoline-5-acetic acid///(alpha-S,5S)-alpha-Amino-3-chloro-4,5-dihydro-5-isoxazoleacetic acid///(2S)-2-Amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid///(2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]acetic acid///Acivicin [USAN:INN]///Acivicine [INN-French]///Acivicinum [INN-Latin]///Acivicino [INN-Spanish]///C5H7ClN2O3///L-(alphaS,5S)-alpha-amino-3-chloro-4,5-dihydro-5-isoxazoleacetic acid///BRN 1074648///NCGC00095996-01///(+)-Acivicin///Spectrum_000343///Acivicin (USAN/INN)///Spectrum3_001857///Spectrum4_000902///Spectrum5_001706///NCIMech_000028///AC1L6MD4///SCHEMBL4159///DSSTox_CID_26010///DSSTox_RID_81286///DSSTox_GSID_46010///BSPBio_003274///KBioGR_001364///KBioSS_000823///DivK1c_000672///SPECTRUM1502002///(alphaS,5S)-alpha-Amino-3-chlor-4,5-dihydro-5-isoxazolylessigsaeure///(S-(R*,R*))-4,5-Dihydro-alpha-amino-3-chloro-5-isoxazoleacetic acid///5-Isoxazoleacetic acid, alpha-amino-3-chloro-4,5-dihydro-, (S-(R*,R*))-///CHEMBL1231101///CTK8F7569",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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16278.767578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CYSRKZFPSNZSCS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00144092365331,"CYSRKZFPSNZSCS-UHFFFAOYSA-N",19686,{"$nulls":3},"C9H6O4","HMDB32951","http://www.hmdb.ca/metabolites/HMDB32951",null,"InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H","CYSRKZFPSNZSCS-UHFFFAOYSA-N",{"$nulls":6},178.026608672,"4,7-Dihydroxycoumarin","InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H","CYSRKZFPSNZSCS-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H","CYSRKZFPSNZSCS-UHFFFAOYSA-N",0,1,0,54679630,"http://pubchem.ncbi.nlm.nih.gov/compound/54679630","gnps///hmdb","4,7-Dihydroxycoumarin///1983-81-9///4,7-Dihydroxy-2H-chromen-2-one///NSC136214///2,7-dihydroxychromen-4-one///CHEMBL32810///CYSRKZFPSNZSCS-UHFFFAOYSA-N///4,7-Dihydroxy-2H-1-benzopyran-2-one///2H-1-BENZOPYRAN-2-ONE, 4,7-DIHYDROXY-///4,7-Dihydroxy-coumarin///AC1NSY0X///Coumarin, 4,7-dihydroxy-///4,7-dihydroxychromen-2-one///Oprea1_416006///MLS001049063///SCHEMBL958685///4,7-Dihydroxy-chromen-2-one///STOCK1N-11052///CTK4E2504///HMS2269H19///BDBM50055698///ZINC13130109///4,7-Dihydroxy-2H-chromen-2-one #///AKOS004910078///MCULE-7568716338///NSC-136214///4,7-Dihydroxy-2-oxo-2H-1-benzopyran///NCGC00246203-01///2H-1-Benzopyran-2-one,4,7-dihydroxy-///AK393336///HE025157///HE279767///KB-35855///SMR000386901",null,19686,{"$nulls":3},"C9H6O4","HMDB32951","http://www.hmdb.ca/metabolites/HMDB32951",null,"InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H","CYSRKZFPSNZSCS-UHFFFAOYSA-N",{"$nulls":6},178.026608672,"4,7-Dihydroxycoumarin","InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H","CYSRKZFPSNZSCS-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H","CYSRKZFPSNZSCS-UHFFFAOYSA-N",0,1,0,54679630,"http://pubchem.ncbi.nlm.nih.gov/compound/54679630","gnps///hmdb","4,7-Dihydroxycoumarin///1983-81-9///4,7-Dihydroxy-2H-chromen-2-one///NSC136214///2,7-dihydroxychromen-4-one///CHEMBL32810///CYSRKZFPSNZSCS-UHFFFAOYSA-N///4,7-Dihydroxy-2H-1-benzopyran-2-one///2H-1-BENZOPYRAN-2-ONE, 4,7-DIHYDROXY-///4,7-Dihydroxy-coumarin///AC1NSY0X///Coumarin, 4,7-dihydroxy-///4,7-dihydroxychromen-2-one///Oprea1_416006///MLS001049063///SCHEMBL958685///4,7-Dihydroxy-chromen-2-one///STOCK1N-11052///CTK4E2504///HMS2269H19///BDBM50055698///ZINC13130109///4,7-Dihydroxy-2H-chromen-2-one #///AKOS004910078///MCULE-7568716338///NSC-136214///4,7-Dihydroxy-2-oxo-2H-1-benzopyran///NCGC00246203-01///2H-1-Benzopyran-2-one,4,7-dihydroxy-///AK393336///HE025157///HE279767///KB-35855///SMR000386901",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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It is used in filters for absorption of ultraviolet light.","C9H6O4","HMDB30819","http://www.hmdb.ca/metabolites/HMDB30819",null,"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","ILEDWLMCKZNDJK-UHFFFAOYSA-N",null,"C09263","http://www.genome.jp/dbget-bin/www_bget?C09263",null,null,"CPD-8097",178.026608672,"Esculetin","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","ILEDWLMCKZNDJK-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","ILEDWLMCKZNDJK-UHFFFAOYSA-N",0,1,0,5281416,"http://pubchem.ncbi.nlm.nih.gov/compound/5281416","chebi///wikidata///metacyc///hmdb","Esculetin///6,7-DIHYDROXYCOUMARIN///305-01-1///Cichorigenin///Aesculetin///6,7-Dihydroxy-2H-chromen-2-one///Cichoriin aglucon///Esculatin///Esculetol///Esculin aglucon///Esculin aglycon///Cichoriin aglycon///Asculetine///6,7-dihydroxychromen-2-one///2H-1-Benzopyran-2-one, 6,7-dihydroxy-///Coumarin, 6,7-dihydroxy-///6,7-Dihydroxy-2-benzopyrone///6,7-Dihydroxy-2H-1-benzopyran-2-one///6,7-bis(oxidanyl)chromen-2-one///6,7-dihydroxy-1-benzopyran-2-one///NSC 26428///MLS000069479///CCRIS 7065///CHEMBL244743///CHEBI:490095///NSC26428///EINECS 206-161-5///MFCD00006874///BRN 0152788///SMR000059055///7H-1-Benzopyran-7-one, 2,6-dihydroxy-///91753-33-2///ACMC-20luwt///AC1NQYFH///Spectrum_001166///6, 7-dihydroxycoumarin///SpecPlus_000334///Prestwick0_000940///Prestwick1_000940///Prestwick2_000940///Prestwick3_000940///Spectrum2_000586///Spectrum3_000752///Spectrum4_001886///Spectrum5_000512///bmse000986///UNII-SM2XD6V944///Oprea1_719746///SCHEMBL24641///6,7-Dihydroxy-2-chromenone///BSPBio_000880///BSPBio_002364///KBioGR_002416///KBioSS_001646///KSC148K7L///Bio-0588///DivK1c_006430///SPECTRUM1500899///SPBio_000432///SPBio_003049///246573_ALDRICH///BPBio1_000968///GTPL5180///SM2XD6V944///Jsp005751///BDBM34571///cid_5281416///CTK3G3670///KBio1_001374///KBio2_001646///KBio2_004214///KBio2_006782///KBio3_001584///ZINC57908///ILEDWLMCKZNDJK-UHFFFAOYSA-N///HMS1570L22///HMS1921M14///HMS2097L22///HMS2233G24///HMS3373K09///KUC108669N///AC1Q7980///ANW-43483///CCG-38509///CD-051///CE0046///NSC-26428///ZINC00057908///6,7-Dihydroxy-2H-chromen-2-one #///AKOS000276955///CS14117///EBD2197580///MCULE-4460039316///SDCCGMLS-0066669.P001///SMP2_000093///NCGC00016425-01///NCGC00016425-02///NCGC00016425-03///NCGC00016425-04///NCGC00016425-05///NCGC00016425-06///NCGC00094873-01///NCGC00094873-02///4CN-0872///AC-18400///AJ-09788///AK114506///AN-44203///BT000224///CAS-305-01-1///CJ-00486///HE001779///HE278289///KB-50565///KSC-11-243-1///LS-55161///NCI60_002119///ST079379///ZB002263///AB0010898///DB-014626///TR-013104///AB00489955///E0386///FT-0620854///N1764///ST24044991///C09263///E-3400///E-3401///J10146///W-2566///2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9CI)///5-18-03-00202 (Beilstein Handbook Reference)///A820407///I14-1622///BRD-K58149231-001-06-9///InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11",null,49020,"CHEBI:490095","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:490095","A  hydroxycoumarin that is umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light.","C9H6O4","HMDB30819","http://www.hmdb.ca/metabolites/HMDB30819",null,"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","ILEDWLMCKZNDJK-UHFFFAOYSA-N",null,"C09263","http://www.genome.jp/dbget-bin/www_bget?C09263",null,null,"CPD-8097",178.026608672,"Esculetin","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","ILEDWLMCKZNDJK-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H","ILEDWLMCKZNDJK-UHFFFAOYSA-N",0,1,0,5281416,"http://pubchem.ncbi.nlm.nih.gov/compound/5281416","chebi///wikidata///metacyc///hmdb","Esculetin///6,7-DIHYDROXYCOUMARIN///305-01-1///Cichorigenin///Aesculetin///6,7-Dihydroxy-2H-chromen-2-one///Cichoriin aglucon///Esculatin///Esculetol///Esculin aglucon///Esculin aglycon///Cichoriin aglycon///Asculetine///6,7-dihydroxychromen-2-one///2H-1-Benzopyran-2-one, 6,7-dihydroxy-///Coumarin, 6,7-dihydroxy-///6,7-Dihydroxy-2-benzopyrone///6,7-Dihydroxy-2H-1-benzopyran-2-one///6,7-bis(oxidanyl)chromen-2-one///6,7-dihydroxy-1-benzopyran-2-one///NSC 26428///MLS000069479///CCRIS 7065///CHEMBL244743///CHEBI:490095///NSC26428///EINECS 206-161-5///MFCD00006874///BRN 0152788///SMR000059055///7H-1-Benzopyran-7-one, 2,6-dihydroxy-///91753-33-2///ACMC-20luwt///AC1NQYFH///Spectrum_001166///6, 7-dihydroxycoumarin///SpecPlus_000334///Prestwick0_000940///Prestwick1_000940///Prestwick2_000940///Prestwick3_000940///Spectrum2_000586///Spectrum3_000752///Spectrum4_001886///Spectrum5_000512///bmse000986///UNII-SM2XD6V944///Oprea1_719746///SCHEMBL24641///6,7-Dihydroxy-2-chromenone///BSPBio_000880///BSPBio_002364///KBioGR_002416///KBioSS_001646///KSC148K7L///Bio-0588///DivK1c_006430///SPECTRUM1500899///SPBio_000432///SPBio_003049///246573_ALDRICH///BPBio1_000968///GTPL5180///SM2XD6V944///Jsp005751///BDBM34571///cid_5281416///CTK3G3670///KBio1_001374///KBio2_001646///KBio2_004214///KBio2_006782///KBio3_001584///ZINC57908///ILEDWLMCKZNDJK-UHFFFAOYSA-N///HMS1570L22///HMS1921M14///HMS2097L22///HMS2233G24///HMS3373K09///KUC108669N///AC1Q7980///ANW-43483///CCG-38509///CD-051///CE0046///NSC-26428///ZINC00057908///6,7-Dihydroxy-2H-chromen-2-one #///AKOS000276955///CS14117///EBD2197580///MCULE-4460039316///SDCCGMLS-0066669.P001///SMP2_000093///NCGC00016425-01///NCGC00016425-02///NCGC00016425-03///NCGC00016425-04///NCGC00016425-05///NCGC00016425-06///NCGC00094873-01///NCGC00094873-02///4CN-0872///AC-18400///AJ-09788///AK114506///AN-44203///BT000224///CAS-305-01-1///CJ-00486///HE001779///HE278289///KB-50565///KSC-11-243-1///LS-55161///NCI60_002119///ST079379///ZB002263///AB0010898///DB-014626///TR-013104///AB00489955///E0386///FT-0620854///N1764///ST24044991///C09263///E-3400///E-3401///J10146///W-2566///2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9CI)///5-18-03-00202 (Beilstein Handbook Reference)///A820407///I14-1622///BRD-K58149231-001-06-9///InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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2.","C9H6O4",{"$nulls":3},"InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H","FEMOMIGRRWSMCU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9188",178.026608672,"NINHYDRIN","InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H","FEMOMIGRRWSMCU-UHFFFAOYSA-N","InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H","FEMOMIGRRWSMCU-UHFFFAOYSA-N",0,1,0,10236,"http://pubchem.ncbi.nlm.nih.gov/compound/10236","chebi///wikidata///metacyc","NINHYDRIN///485-47-2///2,2-Dihydroxy-1H-indene-1,3(2H)-dione///2,2-Dihydroxy-1,3-indandione///2,2-Dihydroxyindane-1,3-dione///Ninhydrine///1H-Indene-1,3(2H)-dione, 2,2-dihydroxy-///2,2-Dihydroxy-1,3-indanedione///1,3-Indandione, 2,2-dihydroxy-///CCRIS 4849///CHEMBL1221925///CHEBI:86374///2,2-dihydroxy-2,3-dihydro-1H-indene-1,3-dione///EINECS 207-618-1///BRN 1910963///AI3-04464///2,2-dihydroxy-2-hydrocyclopenta[1,2-a]benzene-1,3-dione///Ningidrin///Ninhydrin Spray///zlchem 153///NINHYDRIN, 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3,3-thiodipropionova///3,3'-Thiodi(propionic acid)///3-[(2-carboxyethyl)sulfanyl]propanoic acid///CCRIS 3288///HSDB 858///ODJQKYXPKWQWNK-UHFFFAOYSA-N///EINECS 203-841-3///.beta.,.beta.'-Thiodipropionic acid///SBB057445///Kyselina 3,3-thiodipropionova [Czech]///Diethyl sulfide-2,2'-dicarboxylic acid///3-(2-carboxyethylsulfanyl)propanoic acid///Kyselina .beta.,.beta.'-thiodipropionova///AI3-25276///Kyselina beta,beta'-thiodipropionova [Czech]///3-(2-carboxyethylthio)propanoic acid///ACMC-1BYQU///AC1Q5WGT///WLN: QV2S2VQ///Propionic acid,3'-thiodi-///3,3'-Thiobispropanoic acid///DSSTox_CID_24200///DSSTox_RID_80113///NCIOpen2_002942///Propanoic acid,3'-thiobis-///DSSTox_GSID_44200///SCHEMBL28696///T30201_ALDRICH///KSC493S0T///MLS000105101///3,3'-Thiobis-propanoic acid///3BBK323ED8///459011_ALDRICH",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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It is bactericidal against most Gram-positive bacteria but less effective against staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores.","C8H9ClO",{"$nulls":3},"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","OSDLLIBGSJNGJE-UHFFFAOYSA-N",null,"C14715","http://www.genome.jp/dbget-bin/www_bget?C14715",{"$nulls":3},156.034192588,"4-Chloro-3,5-dimethylphenol","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","OSDLLIBGSJNGJE-UHFFFAOYSA-N","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","OSDLLIBGSJNGJE-UHFFFAOYSA-N",0,1,0,2723,"http://pubchem.ncbi.nlm.nih.gov/compound/2723","chebi///wikidata","4-Chloro-3,5-dimethylphenol///chloroxylenol///88-04-0///Dettol///4-Chloro-3,5-xylenol///PCMX///Benzytol///p-Chloro-m-xylenol///Espadol///Ottasept///Desson///Ottasept Extra///2-Chloro-m-xylenol///4-Chloro-m-xylenol///Husept Extra///Willenol V///p-Chloro-3,5-xylenol///3,5-Dimethyl-4-chlorophenol///Chloro-xylenol///Septiderm-Hydrochloride///Phenol, 4-chloro-3,5-dimethyl-///Dettol, liquid antiseptic///Chloroxylenolum///Chlorxylenolum///Cloroxilenol///2-Chloro-5-hydroxy-m-xylene///Nipacide MX///parachlorometaxylenol///RBA 777///3,5-Xylenol, 4-chloro-///Clorossilenolo///C8H9ClO///2-Chloro-5-hydroxy-1,3-dimethylbenzene///4-Chloro-1-hydroxy-3,5-dimethylbenzene///4-chloro-3,5-dimethyl-phenol///Caswell No. 218///Clorossilenolo [DCIT]///NSC 4971///4-Chloro-3, 5-xylenol///Cloroxilenol [INN-Spanish]///Chloroxylenolum [INN-Latin]///UNII-0F32U78V2Q///Parametaxylenol///CHEBI:34393///HSDB 7427///Camel///NSC4971///OSDLLIBGSJNGJE-UHFFFAOYSA-N///Nipacide PX///EINECS 201-793-8",null,89803,"CHEBI:34393","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34393","A member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores.","C8H9ClO",{"$nulls":3},"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","OSDLLIBGSJNGJE-UHFFFAOYSA-N",null,"C14715","http://www.genome.jp/dbget-bin/www_bget?C14715",{"$nulls":3},156.034192588,"4-Chloro-3,5-dimethylphenol","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","OSDLLIBGSJNGJE-UHFFFAOYSA-N","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","OSDLLIBGSJNGJE-UHFFFAOYSA-N",0,1,0,2723,"http://pubchem.ncbi.nlm.nih.gov/compound/2723","chebi///wikidata","4-Chloro-3,5-dimethylphenol///chloroxylenol///88-04-0///Dettol///4-Chloro-3,5-xylenol///PCMX///Benzytol///p-Chloro-m-xylenol///Espadol///Ottasept///Desson///Ottasept Extra///2-Chloro-m-xylenol///4-Chloro-m-xylenol///Husept Extra///Willenol V///p-Chloro-3,5-xylenol///3,5-Dimethyl-4-chlorophenol///Chloro-xylenol///Septiderm-Hydrochloride///Phenol, 4-chloro-3,5-dimethyl-///Dettol, liquid antiseptic///Chloroxylenolum///Chlorxylenolum///Cloroxilenol///2-Chloro-5-hydroxy-m-xylene///Nipacide MX///parachlorometaxylenol///RBA 777///3,5-Xylenol, 4-chloro-///Clorossilenolo///C8H9ClO///2-Chloro-5-hydroxy-1,3-dimethylbenzene///4-Chloro-1-hydroxy-3,5-dimethylbenzene///4-chloro-3,5-dimethyl-phenol///Caswell No. 218///Clorossilenolo [DCIT]///NSC 4971///4-Chloro-3, 5-xylenol///Cloroxilenol [INN-Spanish]///Chloroxylenolum [INN-Latin]///UNII-0F32U78V2Q///Parametaxylenol///CHEBI:34393///HSDB 7427///Camel///NSC4971///OSDLLIBGSJNGJE-UHFFFAOYSA-N///Nipacide PX///EINECS 201-793-8",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1","PUCYIVFXTPWJDD-CAHLUQPWSA-N",null,"C06321","http://www.genome.jp/dbget-bin/www_bget?C06321",null,null,"CPD-290",156.042258736,"(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)","PUCYIVFXTPWJDD-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1","PUCYIVFXTPWJDD-CAHLUQPWSA-N",0,1,0,440977,"http://pubchem.ncbi.nlm.nih.gov/compound/440977","chebi///metacyc","(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid///cis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate///cis-1,6-Dihydroxy-2,4-cyclohexadiene-1-carboxylic acid///(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid///AC1L9ABD///CHEBI:37888///C06321///(1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid///1beta,2beta-Dihydroxy-3,5-cyclohexadiene-1-carboxylic 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16278.767578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_ADNFTGVUUFRKSK-IVGOSRDQSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0251481622146,"ADNFTGVUUFRKSK-IVGOSRDQSA-N",1465,{"$nulls":3},"C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2+,6-3?","ADNFTGVUUFRKSK-IVGOSRDQSA-N",null,"C06760","http://www.genome.jp/dbget-bin/www_bget?C06760",null,null,"CPD-8781",156.042258736,"2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","ADNFTGVUUFRKSK-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2+,6-3?","ADNFTGVUUFRKSK-IVGOSRDQSA-N",0,1,0,25245431,"http://pubchem.ncbi.nlm.nih.gov/compound/25245431","metacyc","2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate",null,1465,{"$nulls":3},"C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2+,6-3?","ADNFTGVUUFRKSK-IVGOSRDQSA-N",null,"C06760","http://www.genome.jp/dbget-bin/www_bget?C06760",null,null,"CPD-8781",156.042258736,"2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","ADNFTGVUUFRKSK-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2+,6-3?","ADNFTGVUUFRKSK-IVGOSRDQSA-N",0,1,0,25245431,"http://pubchem.ncbi.nlm.nih.gov/compound/25245431","metacyc","2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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16278.767578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DAJDHKXIQYXYPH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0129959606023,"DAJDHKXIQYXYPH-UHFFFAOYSA-N",20064,"CHEBI:81662","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81662",null,"C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)","DAJDHKXIQYXYPH-UHFFFAOYSA-N",null,"C18311","http://www.genome.jp/dbget-bin/www_bget?C18311",null,null,"CPD-10825",156.042258736,"CHEBI:81662","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)","DAJDHKXIQYXYPH-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)","DAJDHKXIQYXYPH-UHFFFAOYSA-N",0,1,0,44123583,"http://pubchem.ncbi.nlm.nih.gov/compound/44123583","chebi///metacyc","CHEBI:81662///C18311///4-Methyl-5-carboxymethyl-2,3-dihydro-2-furanone",null,20064,"CHEBI:81662","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81662",null,"C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)","DAJDHKXIQYXYPH-UHFFFAOYSA-N",null,"C18311","http://www.genome.jp/dbget-bin/www_bget?C18311",null,null,"CPD-10825",156.042258736,"CHEBI:81662","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)","DAJDHKXIQYXYPH-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)","DAJDHKXIQYXYPH-UHFFFAOYSA-N",0,1,0,44123583,"http://pubchem.ncbi.nlm.nih.gov/compound/44123583","chebi///metacyc","CHEBI:81662///C18311///4-Methyl-5-carboxymethyl-2,3-dihydro-2-furanone",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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16278.767578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HVZGWILTESYJSP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0184109702507,"HVZGWILTESYJSP-UHFFFAOYSA-N",45160,"CHEBI:90887///CHEBI:90886","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90887///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90886","A 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3.///An alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","HVZGWILTESYJSP-UHFFFAOYSA-N",{"$nulls":6},156.042258736,"2-hydroxy-6-oxohepta-2,4-dienoic acid","InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","HVZGWILTESYJSP-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","HVZGWILTESYJSP-UHFFFAOYSA-N",0,1,0,69,"http://pubchem.ncbi.nlm.nih.gov/compound/69","chebi","2-hydroxy-6-oxohepta-2,4-dienoic acid///7244-95-3///AC1L18ES///CHEBI:90886///CTK2H7451///2-hydroxy-6-oxo-hepta-2,4-dienoic acid///OR098206",null,45160,"CHEBI:90887///CHEBI:90886","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90887///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90886","A 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3.///An alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","HVZGWILTESYJSP-UHFFFAOYSA-N",{"$nulls":6},156.042258736,"2-hydroxy-6-oxohepta-2,4-dienoic acid","InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","HVZGWILTESYJSP-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","HVZGWILTESYJSP-UHFFFAOYSA-N",0,1,0,69,"http://pubchem.ncbi.nlm.nih.gov/compound/69","chebi","2-hydroxy-6-oxohepta-2,4-dienoic acid///7244-95-3///AC1L18ES///CHEBI:90886///CTK2H7451///2-hydroxy-6-oxo-hepta-2,4-dienoic acid///OR098206",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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acid","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)","PUCYIVFXTPWJDD-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1","PUCYIVFXTPWJDD-VDTYLAMSSA-N",0,1,0,3082341,"http://pubchem.ncbi.nlm.nih.gov/compound/3082341","chebi","(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid///(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid///cis-(-)-1,6-dihydroxy-2,4-cyclohexadiene-1-carboxylic acid///32359-20-9///CHEBI:37889///AC1MIYN4///SCHEMBL980075///CTK1C2470///OR177885///Cyclohexadiene-1,2-diol-1-carboxylic acid///(1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid///1alpha,2alpha-Dihydroxy-3,5-cyclohexadiene-1-carboxylic acid///2,4-Cyclohexadiene-1-carboxylic acid, 1,6-dihydroxy-, cis-(-)-///2,4-Cyclohexadiene-1-carboxylicacid, 1,6-dihydroxy-, (1S,6R)-",null,96834,"CHEBI:60131///CHEBI:37889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60131///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37889","The (1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1","PUCYIVFXTPWJDD-VDTYLAMSSA-N",{"$nulls":6},156.042258736,"(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)","PUCYIVFXTPWJDD-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1","PUCYIVFXTPWJDD-VDTYLAMSSA-N",0,1,0,3082341,"http://pubchem.ncbi.nlm.nih.gov/compound/3082341","chebi","(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid///(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid///cis-(-)-1,6-dihydroxy-2,4-cyclohexadiene-1-carboxylic acid///32359-20-9///CHEBI:37889///AC1MIYN4///SCHEMBL980075///CTK1C2470///OR177885///Cyclohexadiene-1,2-diol-1-carboxylic acid///(1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid///1alpha,2alpha-Dihydroxy-3,5-cyclohexadiene-1-carboxylic acid///2,4-Cyclohexadiene-1-carboxylic acid, 1,6-dihydroxy-, cis-(-)-///2,4-Cyclohexadiene-1-carboxylicacid, 1,6-dihydroxy-, (1S,6R)-",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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description","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6+,7-/m1/s1","DMSMEGJRXZJGIS-DSYKOEDSSA-N",{"$nulls":6},156.042258736,"Untitled","InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3","DMSMEGJRXZJGIS-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6+,7-/m1/s1","DMSMEGJRXZJGIS-DSYKOEDSSA-N",0,0,0,{"$nulls":5},2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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16278.767578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADNFTGVUUFRKSK-JGDUWUCISA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0252592602673,"ADNFTGVUUFRKSK-JGDUWUCISA-N",1439,"CHEBI:28027","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28027","A muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+","ADNFTGVUUFRKSK-JGDUWUCISA-N",{"$nulls":6},156.042258736,"2-hydroxy-5-methyl-cis,cis-muconic semialdehyde","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","ADNFTGVUUFRKSK-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+","ADNFTGVUUFRKSK-JGDUWUCISA-N",0,1,0,null,null,"chebi",null,null,1439,"CHEBI:28027","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28027","A muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+","ADNFTGVUUFRKSK-JGDUWUCISA-N",{"$nulls":6},156.042258736,"2-hydroxy-5-methyl-cis,cis-muconic semialdehyde","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)","ADNFTGVUUFRKSK-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+","ADNFTGVUUFRKSK-JGDUWUCISA-N",0,1,0,null,null,"chebi",null,null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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ACID 5,6-DIHYDROXY-,(5S,6S)-",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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16278.767578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_HEZMWWAKWCSUCB-PHDIDXHHSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0167282172791,"HEZMWWAKWCSUCB-PHDIDXHHSA-N",40717,"CHEBI:75717///CHEBI:75876","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75717///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75876","A cyclohexadienecarboxylic acid that is cyclohexa-1,5-diene-1-carboxylic acid carrying two hydroxy substituents at positions 3 and 4 (the 3R,4R-stereoisomer).///A hydroxy monocarboxylic acid anion that is the conjugate base of (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid, obtained by deprotonation of the carboxy group.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1","HEZMWWAKWCSUCB-PHDIDXHHSA-N",{"$nulls":5},"CPD-15848",156.042258736,"DCDC","InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)","HEZMWWAKWCSUCB-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1","HEZMWWAKWCSUCB-PHDIDXHHSA-N",0,1,0,53873839,"http://pubchem.ncbi.nlm.nih.gov/compound/53873839","chebi///metacyc","DCDC///(3R,4R)-3,4-DIHYDROXYCYCLOHEXA-1,5-DIENE-1-CARBOXYLIC ACID///108646-25-9///(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate///1,5-Cyclohexadiene-1-carboxylicacid, 3,4-dihydroxy-, (3R,4R)-///SCHEMBL6435402///CHEBI:75876///CTK0H4187///ZINC13547048///AKOS006286500///AK318462///OR177884///C20710///(3R,4R)-3,4-dihydroxy-3,4-dihydrobenzoic acid///(3R,4R)-3,4-Dihydroxycyclohexa-1,5-dienecarboxylic acid///(4R,5R)-4,5-Dihydroxycyclohexa-1(6),2-diene-1-carboxylate///3beta,4alpha-Dihydroxy-1,5-cyclohexadiene-1-carboxylic acid",null,40717,"CHEBI:75717///CHEBI:75876","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75717///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75876","A cyclohexadienecarboxylic acid that is cyclohexa-1,5-diene-1-carboxylic acid carrying two hydroxy substituents at positions 3 and 4 (the 3R,4R-stereoisomer).///A hydroxy monocarboxylic acid anion that is the conjugate base of (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid, obtained by deprotonation of the carboxy group.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1","HEZMWWAKWCSUCB-PHDIDXHHSA-N",{"$nulls":5},"CPD-15848",156.042258736,"DCDC","InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)","HEZMWWAKWCSUCB-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1","HEZMWWAKWCSUCB-PHDIDXHHSA-N",0,1,0,53873839,"http://pubchem.ncbi.nlm.nih.gov/compound/53873839","chebi///metacyc","DCDC///(3R,4R)-3,4-DIHYDROXYCYCLOHEXA-1,5-DIENE-1-CARBOXYLIC ACID///108646-25-9///(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate///1,5-Cyclohexadiene-1-carboxylicacid, 3,4-dihydroxy-, (3R,4R)-///SCHEMBL6435402///CHEBI:75876///CTK0H4187///ZINC13547048///AKOS006286500///AK318462///OR177884///C20710///(3R,4R)-3,4-dihydroxy-3,4-dihydrobenzoic acid///(3R,4R)-3,4-Dihydroxycyclohexa-1,5-dienecarboxylic acid///(4R,5R)-4,5-Dihydroxycyclohexa-1(6),2-diene-1-carboxylate///3beta,4alpha-Dihydroxy-1,5-cyclohexadiene-1-carboxylic acid",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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(138.50514221191406, 167496.640625), (139.53103637695312, 24675.111328125), (141.00834655761719, 22393.375), (141.05490112304688, 184788.609375), (144.17742919921875, 18809.353515625), (144.52403259277344, 29764.25390625), (146.01713562011719, 209199.171875), (147.026123046875, 16113.482421875), (147.04426574707031, 15551.5576171875), (147.51091003417969, 18073.8671875), (148.51953125, 166505.140625), (150.05538940429688, 3087652.75), (151.04078674316406, 19650.185546875), (151.05912780761719, 757108.6875), (152.10771179199219, 150782.734375), (155.03411865234375, 125809.1484375), (156.03071594238281, 17802.44140625), (157.52497863769531, 150485.984375), (160.03971862792969, 70535.7265625), (160.07542419433594, 21502.46484375), (161.0238037109375, 21821.884765625), (161.06065368652344, 29538.603515625), (162.05549621582031, 521469.375), (162.09181213378906, 463669.65625), (165.04248046875, 112081.5234375), (178.0504150390625, 864886.75), (178.15812683105469, 16278.767578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LEQDZBVDPGNGMH-LDIADDGTSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0257871336668,"LEQDZBVDPGNGMH-LDIADDGTSA-N",66948,"CHEBI:28958","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28958","A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4-","LEQDZBVDPGNGMH-LDIADDGTSA-N",null,"C04112","http://www.genome.jp/dbget-bin/www_bget?C04112",null,null,"CPD-10656",156.042258736,"3-Methyl-cis,cis-muconate","InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)","LEQDZBVDPGNGMH-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4-","LEQDZBVDPGNGMH-LDIADDGTSA-N",0,1,0,5280648,"http://pubchem.ncbi.nlm.nih.gov/compound/5280648","chebi///metacyc","3-Methyl-cis,cis-muconate///3-methyl-cis,cis-muconic acid///(2Z,4Z)-3-methylhexa-2,4-dienedioic acid///(2Z,4Z)-3-methylmuconic acid///3-Methyl-cis,cis-hexadienedioic acid///3-Methyl-cis,cis-hexadienedioate///AC1NQXCZ///C04112///SCHEMBL2934603///CHEBI:28958///OR102871",null,66948,"CHEBI:28958","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28958","A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4-","LEQDZBVDPGNGMH-LDIADDGTSA-N",null,"C04112","http://www.genome.jp/dbget-bin/www_bget?C04112",null,null,"CPD-10656",156.042258736,"3-Methyl-cis,cis-muconate","InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)","LEQDZBVDPGNGMH-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4-","LEQDZBVDPGNGMH-LDIADDGTSA-N",0,1,0,5280648,"http://pubchem.ncbi.nlm.nih.gov/compound/5280648","chebi///metacyc","3-Methyl-cis,cis-muconate///3-methyl-cis,cis-muconic acid///(2Z,4Z)-3-methylhexa-2,4-dienedioic acid///(2Z,4Z)-3-methylmuconic acid///3-Methyl-cis,cis-hexadienedioic acid///3-Methyl-cis,cis-hexadienedioate///AC1NQXCZ///C04112///SCHEMBL2934603///CHEBI:28958///OR102871",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.024139404296875, 15644.5361328125), (52.031753540039062, 16261.41015625), (53.039604187011719, 32894.015625), (53.256233215332031, 12472.9228515625), (54.425815582275391, 11496.7265625), (56.963508605957031, 20967.091796875), (56.965866088867188, 340639.59375), (57.838451385498047, 12764.6875), (63.024017333984375, 18574.921875), (65.039474487304688, 77166.1953125), (67.018867492675781, 63504.8359375), (67.055122375488281, 72633.2578125), (68.247611999511719, 15055.130859375), (68.998046875, 147346.625), (69.034431457519531, 135889.09375), (71.01397705078125, 18645.4375), (71.04998779296875, 34406.93359375), (78.034591674804688, 14756.068359375), (79.055015563964844, 31272.9296875), 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(138.50514221191406, 167496.640625), (139.53103637695312, 24675.111328125), (141.00834655761719, 22393.375), (141.05490112304688, 184788.609375), (144.17742919921875, 18809.353515625), (144.52403259277344, 29764.25390625), (146.01713562011719, 209199.171875), (147.026123046875, 16113.482421875), (147.04426574707031, 15551.5576171875), (147.51091003417969, 18073.8671875), (148.51953125, 166505.140625), (150.05538940429688, 3087652.75), (151.04078674316406, 19650.185546875), (151.05912780761719, 757108.6875), (152.10771179199219, 150782.734375), (155.03411865234375, 125809.1484375), (156.03071594238281, 17802.44140625), (157.52497863769531, 150485.984375), (160.03971862792969, 70535.7265625), (160.07542419433594, 21502.46484375), (161.0238037109375, 21821.884765625), (161.06065368652344, 29538.603515625), (162.05549621582031, 521469.375), (162.09181213378906, 463669.65625), (165.04248046875, 112081.5234375), (178.0504150390625, 864886.75), (178.15812683105469, 16278.767578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GXEVIPDDAUJTCF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0132180150171,"GXEVIPDDAUJTCF-UHFFFAOYSA-N",38892,"CHEBI:57883///CHEBI:16754","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57883///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16754","A 5-oxo-2-furylacetic acid having a 3-methyl substituent.///A monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N",null,"C04558","http://www.genome.jp/dbget-bin/www_bget?C04558",null,null,"CPD-10824",156.042258736,"3-Methylmuconolactone","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N",0,1,0,97808,"http://pubchem.ncbi.nlm.nih.gov/compound/97808","chebi///metacyc","3-Methylmuconolactone///4-Carboxymethyl-3-methylbut-2-en-1,4-olide///2-Furanacetic acid, 2,5-dihydro-3-methyl-5-oxo-///6307-98-8///5-carboxymethyl-4-methylfuran-2(5H)-one///2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid///(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid///2-Furanacetic acid,5-dihydro-3-methyl-5-oxo-///AC1L3ZAO///AC1Q69KX///SCHEMBL12189516///CHEBI:16754///CTK2F4850///NSC43335///NSC48102///AR-1E1830///NSC 43335///NSC 48102///NSC-43335///NSC-48102///AKOS022635441///C04558///2-Furanacetic acid, 2,5-dihydro-3-methyl-5-oxo- (9CI)",null,38892,"CHEBI:57883///CHEBI:16754","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57883///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16754","A 5-oxo-2-furylacetic acid having a 3-methyl substituent.///A monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N",null,"C04558","http://www.genome.jp/dbget-bin/www_bget?C04558",null,null,"CPD-10824",156.042258736,"3-Methylmuconolactone","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)","GXEVIPDDAUJTCF-UHFFFAOYSA-N",0,1,0,97808,"http://pubchem.ncbi.nlm.nih.gov/compound/97808","chebi///metacyc","3-Methylmuconolactone///4-Carboxymethyl-3-methylbut-2-en-1,4-olide///2-Furanacetic acid, 2,5-dihydro-3-methyl-5-oxo-///6307-98-8///5-carboxymethyl-4-methylfuran-2(5H)-one///2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid///(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid///2-Furanacetic acid,5-dihydro-3-methyl-5-oxo-///AC1L3ZAO///AC1Q69KX///SCHEMBL12189516///CHEBI:16754///CTK2F4850///NSC43335///NSC48102///AR-1E1830///NSC 43335///NSC 48102///NSC-43335///NSC-48102///AKOS022635441///C04558///2-Furanacetic acid, 2,5-dihydro-3-methyl-5-oxo- (9CI)",null,2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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acid.","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1","INCSWYKICIYAHB-WDSKDSINSA-N",null,"C04171","http://www.genome.jp/dbget-bin/www_bget?C04171",null,null,"DIHYDRO-DIOH-BENZOATE",156.042258736,"(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate","InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)","INCSWYKICIYAHB-UHFFFAOYSA-N","InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1","INCSWYKICIYAHB-WDSKDSINSA-N",0,1,0,9964159,"http://pubchem.ncbi.nlm.nih.gov/compound/9964159","chebi///metacyc","(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate///(2S,3S)-2,3-Dihydroxy-2,3-dihydroxybenzoate///(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid///C04171///SCHEMBL1970857///CHEBI:48968///CTK0H1097///ZINC901966///(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid///1,3-Cyclohexadiene-1-carboxylicacid, 5,6-dihydroxy-, 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description","C7H8O4",{"$nulls":3},"InChI=1S/C7H8O4/c1-3-4(2)7(10)11-5(3)6(8)9/h5H,1-2H3,(H,8,9)","FSPOLGBTHCEWKZ-UHFFFAOYSA-N",{"$nulls":6},156.042258736,"Untitled","InChI=1S/C7H8O4/c1-3-4(2)7(10)11-5(3)6(8)9/h5H,1-2H3,(H,8,9)","FSPOLGBTHCEWKZ-UHFFFAOYSA-N","InChI=1S/C7H8O4/c1-3-4(2)7(10)11-5(3)6(8)9/h5H,1-2H3,(H,8,9)","FSPOLGBTHCEWKZ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},2111,"D","GenotypeAN2",525742.5925,204380.712239,2.57236892239,0.0498916961138,"179.0353@3.62",0.353718610245,3.62]
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[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONTWKCPWRKFYOT-SOOFDHNKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.54712694717e-05,"d":"4.55E-05"},"ONTWKCPWRKFYOT-SOOFDHNKSA-N",88690,{"$nulls":3},"C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c6-1-2-4-3(7)5(10-2)12-13(8,9)11-4/h2-7H,1H2,(H,8,9)/t2-,3-,4-,5?/m1/s1","ONTWKCPWRKFYOT-SOOFDHNKSA-N",{"$nulls":5},"CPD-13024",212.008589258,"ribose 1,3-cyclic phosphate","InChI=1S/C5H9O7P/c6-1-2-4-3(7)5(10-2)12-13(8,9)11-4/h2-7H,1H2,(H,8,9)","ONTWKCPWRKFYOT-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c6-1-2-4-3(7)5(10-2)12-13(8,9)11-4/h2-7H,1H2,(H,8,9)/t2-,3-,4-,5?/m1/s1","ONTWKCPWRKFYOT-SOOFDHNKSA-N",0,1,0,50986089,"http://pubchem.ncbi.nlm.nih.gov/compound/50986089","metacyc","ribose 1,3-cyclic phosphate",null,88690,{"$nulls":3},"C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c6-1-2-4-3(7)5(10-2)12-13(8,9)11-4/h2-7H,1H2,(H,8,9)/t2-,3-,4-,5?/m1/s1","ONTWKCPWRKFYOT-SOOFDHNKSA-N",{"$nulls":5},"CPD-13024",212.008589258,"ribose 1,3-cyclic phosphate","InChI=1S/C5H9O7P/c6-1-2-4-3(7)5(10-2)12-13(8,9)11-4/h2-7H,1H2,(H,8,9)","ONTWKCPWRKFYOT-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c6-1-2-4-3(7)5(10-2)12-13(8,9)11-4/h2-7H,1H2,(H,8,9)/t2-,3-,4-,5?/m1/s1","ONTWKCPWRKFYOT-SOOFDHNKSA-N",0,1,0,50986089,"http://pubchem.ncbi.nlm.nih.gov/compound/50986089","metacyc","ribose 1,3-cyclic phosphate",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTZHMTDUIGHESZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000202363143868,"DTZHMTDUIGHESZ-UHFFFAOYSA-N",{"$nulls":60},4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZQCPFXISXNJHP-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.71556265786e-06,"d":"1.72E-06"},"RZQCPFXISXNJHP-UHFFFAOYSA-N",111314,{"$nulls":3},"C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)","RZQCPFXISXNJHP-UHFFFAOYSA-N",{"$nulls":5},"CPD-11744",212.008589258,"phosphinomethylisomalate","InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)","RZQCPFXISXNJHP-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)","RZQCPFXISXNJHP-UHFFFAOYSA-N",0,1,0,45479578,"http://pubchem.ncbi.nlm.nih.gov/compound/45479578","metacyc","phosphinomethylisomalate",null,111314,{"$nulls":3},"C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)","RZQCPFXISXNJHP-UHFFFAOYSA-N",{"$nulls":5},"CPD-11744",212.008589258,"phosphinomethylisomalate","InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)","RZQCPFXISXNJHP-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)","RZQCPFXISXNJHP-UHFFFAOYSA-N",0,1,0,45479578,"http://pubchem.ncbi.nlm.nih.gov/compound/45479578","metacyc","phosphinomethylisomalate",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FHTJZANAUHFQCD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.38843890421e-05,"d":"3.39E-05"},"FHTJZANAUHFQCD-UHFFFAOYSA-N",28655,{"$nulls":3},"C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c6-3(2-13(10,11)12)1-4(7)5(8)9/h3,6H,1-2H2,(H,8,9)(H2,10,11,12)","FHTJZANAUHFQCD-UHFFFAOYSA-N",{"$nulls":5},"CPD-16788",212.008589258,"SCHEMBL2399149","InChI=1S/C5H9O7P/c6-3(2-13(10,11)12)1-4(7)5(8)9/h3,6H,1-2H2,(H,8,9)(H2,10,11,12)","FHTJZANAUHFQCD-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c6-3(2-13(10,11)12)1-4(7)5(8)9/h3,6H,1-2H2,(H,8,9)(H2,10,11,12)","FHTJZANAUHFQCD-UHFFFAOYSA-N",0,1,0,87383073,"http://pubchem.ncbi.nlm.nih.gov/compound/87383073","metacyc","SCHEMBL2399149",null,28655,{"$nulls":3},"C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c6-3(2-13(10,11)12)1-4(7)5(8)9/h3,6H,1-2H2,(H,8,9)(H2,10,11,12)","FHTJZANAUHFQCD-UHFFFAOYSA-N",{"$nulls":5},"CPD-16788",212.008589258,"SCHEMBL2399149","InChI=1S/C5H9O7P/c6-3(2-13(10,11)12)1-4(7)5(8)9/h3,6H,1-2H2,(H,8,9)(H2,10,11,12)","FHTJZANAUHFQCD-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c6-3(2-13(10,11)12)1-4(7)5(8)9/h3,6H,1-2H2,(H,8,9)(H2,10,11,12)","FHTJZANAUHFQCD-UHFFFAOYSA-N",0,1,0,87383073,"http://pubchem.ncbi.nlm.nih.gov/compound/87383073","metacyc","SCHEMBL2399149",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZKRDXWTUWPUWEG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.71556265786e-06,"d":"1.72E-06"},"ZKRDXWTUWPUWEG-UHFFFAOYSA-N",154728,"CHEBI:81403///CHEBI:91181","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81403///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91181",null,"C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)","ZKRDXWTUWPUWEG-UHFFFAOYSA-N",null,"C17947","http://www.genome.jp/dbget-bin/www_bget?C17947",null,null,"CPD-11742",212.008589258,"4-Phosphonyl-3-carboxy-3-hydroxybutanoic acid","InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)","ZKRDXWTUWPUWEG-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)","ZKRDXWTUWPUWEG-UHFFFAOYSA-N",0,1,0,125278,"http://pubchem.ncbi.nlm.nih.gov/compound/125278","chebi///metacyc","4-Phosphonyl-3-carboxy-3-hydroxybutanoic acid",null,154728,"CHEBI:81403///CHEBI:91181","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81403///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91181",null,"C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)","ZKRDXWTUWPUWEG-UHFFFAOYSA-N",null,"C17947","http://www.genome.jp/dbget-bin/www_bget?C17947",null,null,"CPD-11742",212.008589258,"4-Phosphonyl-3-carboxy-3-hydroxybutanoic acid","InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)","ZKRDXWTUWPUWEG-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)","ZKRDXWTUWPUWEG-UHFFFAOYSA-N",0,1,0,125278,"http://pubchem.ncbi.nlm.nih.gov/compound/125278","chebi///metacyc","4-Phosphonyl-3-carboxy-3-hydroxybutanoic acid",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTZHMTDUIGHESZ-BYPYZUCNSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000202363143868,"DTZHMTDUIGHESZ-BYPYZUCNSA-N",25169,"CHEBI:71677///CHEBI:71684","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71677///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71684","An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (S)-4-hydroxy-2,3-pentanedione-5-yl phosphate. Major structure at pH 7.3.///A monoalkyl phosphate that is pentane substituted at positions 3 and 4 by oxo groups, at position 2 by a hydroxy group and at position 1 by a phosphooxy group (the S-enantiomer).","C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/t4-/m0/s1","DTZHMTDUIGHESZ-BYPYZUCNSA-N",{"$nulls":5},"CPD-10551",212.008589258,"(2S)-2-hydroxy-3,4-dioxopentyl phosphate","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)","DTZHMTDUIGHESZ-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/t4-/m0/s1","DTZHMTDUIGHESZ-BYPYZUCNSA-N",0,1,0,70698336,"http://pubchem.ncbi.nlm.nih.gov/compound/70698336","chebi///metacyc","(2S)-2-hydroxy-3,4-dioxopentyl phosphate///(2S)-2-hydroxy-3,4-dioxopentyl dihydrogen phosphate///(4S)-4-hydroxy-5-phosphonooxypentane-2,3-dione///Phospho-DPD///P-DPD///CHEBI:71684///(2S)-2-hydroxy-3,4-diketopentyl phosphate///C20959",null,25169,"CHEBI:71677///CHEBI:71684","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71677///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71684","An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (S)-4-hydroxy-2,3-pentanedione-5-yl phosphate. Major structure at pH 7.3.///A monoalkyl phosphate that is pentane substituted at positions 3 and 4 by oxo groups, at position 2 by a hydroxy group and at position 1 by a phosphooxy group (the S-enantiomer).","C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/t4-/m0/s1","DTZHMTDUIGHESZ-BYPYZUCNSA-N",{"$nulls":5},"CPD-10551",212.008589258,"(2S)-2-hydroxy-3,4-dioxopentyl phosphate","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)","DTZHMTDUIGHESZ-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/t4-/m0/s1","DTZHMTDUIGHESZ-BYPYZUCNSA-N",0,1,0,70698336,"http://pubchem.ncbi.nlm.nih.gov/compound/70698336","chebi///metacyc","(2S)-2-hydroxy-3,4-dioxopentyl phosphate///(2S)-2-hydroxy-3,4-dioxopentyl dihydrogen phosphate///(4S)-4-hydroxy-5-phosphonooxypentane-2,3-dione///Phospho-DPD///P-DPD///CHEBI:71684///(2S)-2-hydroxy-3,4-diketopentyl phosphate///C20959",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONTWKCPWRKFYOT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.54712694717e-05,"d":"4.55E-05"},"ONTWKCPWRKFYOT-UHFFFAOYSA-N",{"$nulls":60},4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GCSBDMYNTBWBDK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000186344362214,"GCSBDMYNTBWBDK-UHFFFAOYSA-N",33871,{"$nulls":3},"C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h7-8H,2H2,1H3,(H2,9,10,11)","GCSBDMYNTBWBDK-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2466",212.008589258,"3,4-dihydroxypent-3-en-2-one 5-phosphate","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h7-8H,2H2,1H3,(H2,9,10,11)","GCSBDMYNTBWBDK-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h7-8H,2H2,1H3,(H2,9,10,11)","GCSBDMYNTBWBDK-UHFFFAOYSA-N",0,1,0,54758562,"http://pubchem.ncbi.nlm.nih.gov/compound/54758562","metacyc","3,4-dihydroxypent-3-en-2-one 5-phosphate",null,33871,{"$nulls":3},"C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h7-8H,2H2,1H3,(H2,9,10,11)","GCSBDMYNTBWBDK-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2466",212.008589258,"3,4-dihydroxypent-3-en-2-one 5-phosphate","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h7-8H,2H2,1H3,(H2,9,10,11)","GCSBDMYNTBWBDK-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h7-8H,2H2,1H3,(H2,9,10,11)","GCSBDMYNTBWBDK-UHFFFAOYSA-N",0,1,0,54758562,"http://pubchem.ncbi.nlm.nih.gov/compound/54758562","metacyc","3,4-dihydroxypent-3-en-2-one 5-phosphate",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AKHNGSPNHAFBII-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000202363143868,"AKHNGSPNHAFBII-UHFFFAOYSA-N",3122,"CHEBI:84359///CHEBI:85366","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84359///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85366","An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-hydroxy-2,4-pentanedione 5-phosphate; major species at pH 7.3.///A phosphate monoester that is 1,3-dihydroxypentane-2,4-dione carrying a phospho at position 1.","C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)","AKHNGSPNHAFBII-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2467",212.008589258,"3-hydroxy-5-phosphonooxypentane-2,4-dione","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)","AKHNGSPNHAFBII-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)","AKHNGSPNHAFBII-UHFFFAOYSA-N",0,1,0,54758623,"http://pubchem.ncbi.nlm.nih.gov/compound/54758623","chebi///metacyc","3-hydroxy-5-phosphonooxypentane-2,4-dione///P-HPD///CHEBI:85366///3-hydroxy-2,4-pentadione-5-phosphate///3-hydroxy-2,4-dioxopentyl dihydrogen phosphate///C20960///Phosphoric acid 3-hydroxy-2,4-dioxopentyl ester",null,3122,"CHEBI:84359///CHEBI:85366","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84359///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85366","An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-hydroxy-2,4-pentanedione 5-phosphate; major species at pH 7.3.///A phosphate monoester that is 1,3-dihydroxypentane-2,4-dione carrying a phospho at position 1.","C5H9O7P",{"$nulls":3},"InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)","AKHNGSPNHAFBII-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2467",212.008589258,"3-hydroxy-5-phosphonooxypentane-2,4-dione","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)","AKHNGSPNHAFBII-UHFFFAOYSA-N","InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)","AKHNGSPNHAFBII-UHFFFAOYSA-N",0,1,0,54758623,"http://pubchem.ncbi.nlm.nih.gov/compound/54758623","chebi///metacyc","3-hydroxy-5-phosphonooxypentane-2,4-dione///P-HPD///CHEBI:85366///3-hydroxy-2,4-pentadione-5-phosphate///3-hydroxy-2,4-dioxopentyl dihydrogen phosphate///C20960///Phosphoric acid 3-hydroxy-2,4-dioxopentyl ester",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QALHNGMTIIHGNI-YFKPBYRVSA-O.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.5302906102e-07,"d":"1.53E-07"},"QALHNGMTIIHGNI-YFKPBYRVSA-O",98348,{"$nulls":3},"C6H14NO2Se+",{"$nulls":3},"InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1","QALHNGMTIIHGNI-YFKPBYRVSA-O",{"$nulls":5},"CPD-12025",212.018426408,"Se-Methylselenomethionine","InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1","QALHNGMTIIHGNI-UHFFFAOYSA-O","InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1","QALHNGMTIIHGNI-YFKPBYRVSA-O",0,1,1,49787000,"http://pubchem.ncbi.nlm.nih.gov/compound/49787000","metacyc","Se-Methylselenomethionine///CTK1E4423///C05690///Selenonium, [(3S)-3-amino-3-carboxypropyl]dimethyl-///52553-55-6///[(3S)-3-amino-3-carboxy-propyl]-dimethyl-selenonium",null,98348,{"$nulls":3},"C6H14NO2Se+",{"$nulls":3},"InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1","QALHNGMTIIHGNI-YFKPBYRVSA-O",{"$nulls":5},"CPD-12025",212.018426408,"Se-Methylselenomethionine","InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1","QALHNGMTIIHGNI-UHFFFAOYSA-O","InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1","QALHNGMTIIHGNI-YFKPBYRVSA-O",0,1,1,49787000,"http://pubchem.ncbi.nlm.nih.gov/compound/49787000","metacyc","Se-Methylselenomethionine///CTK1E4423///C05690///Selenonium, [(3S)-3-amino-3-carboxypropyl]dimethyl-///52553-55-6///[(3S)-3-amino-3-carboxy-propyl]-dimethyl-selenonium",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FQXQBFUUVCDIRK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.45372650994e-05,"d":"1.45E-05"},"FQXQBFUUVCDIRK-UHFFFAOYSA-N",30913,"CHEBI:60695","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60695","A benzoic acid carrying a trifluoromethyl substituent at the 3-position.","C8H5F3O2",{"$nulls":3},"InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)","FQXQBFUUVCDIRK-UHFFFAOYSA-N",{"$nulls":6},190.02416406,"3-(Trifluoromethyl)benzoic acid","InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)","FQXQBFUUVCDIRK-UHFFFAOYSA-N","InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)","FQXQBFUUVCDIRK-UHFFFAOYSA-N",0,1,0,9963,"http://pubchem.ncbi.nlm.nih.gov/compound/9963","chebi","3-(Trifluoromethyl)benzoic acid///454-92-2///m-Trifluoromethylbenzoic acid///alpha,alpha,alpha-Trifluoro-m-toluic acid///3-Carboxybenzotrifluoride///3-Trifluoromethyl-benzoic acid///3-TRIFLUOROMETHYLBENZOIC ACID///3-(Trifluoromethyl)benzoicacid///m-CARBOXYBENZOTRIFLUORIDE///m-(Trifluoromethyl)benzoic acid///a,a,a-trifluoro-m-toluic acid///MTF-BOA///3-TFMBA///m-(trifluoroformyl)benzoic acid///CHEBI:60695///3-(trifluoromethyl)-benzoic acid///FQXQBFUUVCDIRK-UHFFFAOYSA-N///Benzoic acid, 3-(trifluoromethyl)-///.alpha.,.alpha.,.alpha.-Trifluoro-m-toluic acid///3-Trifluoromethylbenzoate///qvr cxfff///PubChem5471///ACMC-1AL8C///m-Trifluorometylbenzoic acid///AC1Q72TA///DSSTox_CID_21460///DSSTox_RID_79741///DSSTox_GSID_41460///SCHEMBL40186///KSC137O7P///CHEMBL66551///3-trifluoromethyl benzoic acid///Benzoic acid, trifluoromethyl-///meta-trifluoromethylbenzoic acid///188344_ALDRICH///AC1L1U72///RARECHEM AL BO 0047///meta-trifluoromethyl benzoic acid///91770_FLUKA///FQXQBFUUVCDIRK-UHFFFAOYSA-///TIMTEC-BB SBB003661///BB_SC-9403///63980-13-2 (thallium salt)///ACT00892///JRD-0051///NSC43025///ZINC2504353///EINECS 207-230-2///Tox21_300654///ANW-75493///AR-1L3013///BBL027387///LABOTEST-BB LT00455008///LABOTEST-BB LT03331402///NSC 43025///NSC-43025///SBB003661///STK946189///69226-41-1 (hydrochloride salt)///AKOS000118820///AC-2637///AS00869///CM12892///LF10873///LS11184///MCULE-4603187172///PS-8388///RP24968///TRA0076148///NCGC00248130-01///NCGC00254562-01///AJ-35972///AK-41809///AN-13794///BR-41809///CAS-454-92-2///KB-27907///OR003415///SC-04649///alpha,alpha,alpha-Tri-fluoro-m-toluic acid///m-Toluic acid,.alpha.,.alpha.-trifluoro-///AB0011055///AB1001861///Benzoic acid, 3-(trifluoromethyl)- (9CI)///DB-024071///TC-060537///TL8003158///AM20040506///FT-0613928///ST24028368///ST50406656///BETA,BETA,BETA-TRIFLUORO-M-TOLUIC ACID///A21844///Q-8877///AO-801/41077429///I01-0538///m-Toluic acid, .alpha.,.alpha.,.alpha.-trifluoro-///m-Toluic acid, alpha,alpha,alpha-trifluoro- (8CI)///T5713003///W-106134///F0001-1229///InChI=1/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)///m-(Trifluoromethyl)phenylacetic acid;2-(3-(Trifluoromethyl)phenyl)acetic acid",null,30913,"CHEBI:60695","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60695","A benzoic acid carrying a trifluoromethyl substituent at the 3-position.","C8H5F3O2",{"$nulls":3},"InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)","FQXQBFUUVCDIRK-UHFFFAOYSA-N",{"$nulls":6},190.02416406,"3-(Trifluoromethyl)benzoic acid","InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)","FQXQBFUUVCDIRK-UHFFFAOYSA-N","InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)","FQXQBFUUVCDIRK-UHFFFAOYSA-N",0,1,0,9963,"http://pubchem.ncbi.nlm.nih.gov/compound/9963","chebi","3-(Trifluoromethyl)benzoic acid///454-92-2///m-Trifluoromethylbenzoic acid///alpha,alpha,alpha-Trifluoro-m-toluic acid///3-Carboxybenzotrifluoride///3-Trifluoromethyl-benzoic acid///3-TRIFLUOROMETHYLBENZOIC ACID///3-(Trifluoromethyl)benzoicacid///m-CARBOXYBENZOTRIFLUORIDE///m-(Trifluoromethyl)benzoic acid///a,a,a-trifluoro-m-toluic acid///MTF-BOA///3-TFMBA///m-(trifluoroformyl)benzoic acid///CHEBI:60695///3-(trifluoromethyl)-benzoic acid///FQXQBFUUVCDIRK-UHFFFAOYSA-N///Benzoic acid, 3-(trifluoromethyl)-///.alpha.,.alpha.,.alpha.-Trifluoro-m-toluic acid///3-Trifluoromethylbenzoate///qvr cxfff///PubChem5471///ACMC-1AL8C///m-Trifluorometylbenzoic acid///AC1Q72TA///DSSTox_CID_21460///DSSTox_RID_79741///DSSTox_GSID_41460///SCHEMBL40186///KSC137O7P///CHEMBL66551///3-trifluoromethyl benzoic acid///Benzoic acid, trifluoromethyl-///meta-trifluoromethylbenzoic acid///188344_ALDRICH///AC1L1U72///RARECHEM AL BO 0047///meta-trifluoromethyl benzoic acid///91770_FLUKA///FQXQBFUUVCDIRK-UHFFFAOYSA-///TIMTEC-BB SBB003661///BB_SC-9403///63980-13-2 (thallium salt)///ACT00892///JRD-0051///NSC43025///ZINC2504353///EINECS 207-230-2///Tox21_300654///ANW-75493///AR-1L3013///BBL027387///LABOTEST-BB LT00455008///LABOTEST-BB LT03331402///NSC 43025///NSC-43025///SBB003661///STK946189///69226-41-1 (hydrochloride salt)///AKOS000118820///AC-2637///AS00869///CM12892///LF10873///LS11184///MCULE-4603187172///PS-8388///RP24968///TRA0076148///NCGC00248130-01///NCGC00254562-01///AJ-35972///AK-41809///AN-13794///BR-41809///CAS-454-92-2///KB-27907///OR003415///SC-04649///alpha,alpha,alpha-Tri-fluoro-m-toluic acid///m-Toluic acid,.alpha.,.alpha.-trifluoro-///AB0011055///AB1001861///Benzoic acid, 3-(trifluoromethyl)- (9CI)///DB-024071///TC-060537///TL8003158///AM20040506///FT-0613928///ST24028368///ST50406656///BETA,BETA,BETA-TRIFLUORO-M-TOLUIC ACID///A21844///Q-8877///AO-801/41077429///I01-0538///m-Toluic acid, .alpha.,.alpha.,.alpha.-trifluoro-///m-Toluic acid, alpha,alpha,alpha-trifluoro- (8CI)///T5713003///W-106134///F0001-1229///InChI=1/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)///m-(Trifluoromethyl)phenylacetic acid;2-(3-(Trifluoromethyl)phenyl)acetic acid",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FBRJYBGLCHWYOE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.65934786541e-05,"d":"2.66E-05"},"FBRJYBGLCHWYOE-UHFFFAOYSA-N",27253,"CHEBI:60694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60694","A benzoic acid carrying a trifluoromethyl substituent at the 2-position.","C8H5F3O2",{"$nulls":3},"InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)","FBRJYBGLCHWYOE-UHFFFAOYSA-N",{"$nulls":6},190.02416406,"2-(Trifluoromethyl)benzoic acid","InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)","FBRJYBGLCHWYOE-UHFFFAOYSA-N","InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)","FBRJYBGLCHWYOE-UHFFFAOYSA-N",0,1,0,9899,"http://pubchem.ncbi.nlm.nih.gov/compound/9899","chebi","2-(Trifluoromethyl)benzoic acid///433-97-6///2-Trifluoromethylbenzoic acid///alpha,alpha,alpha-Trifluoro-o-toluic acid///o-Trifluoromethylbenzoic acid///2-Carboxybenzotrifluoride///o-CARBOXYBENZOTRIFLUORIDE///2-(trifluoromethyl)benzoate///2-Trifluromethylbenzoic acid///o-(trifluoromethyl)benzoic acid///OTF-BOA///2-TFMBA///A,A,A-TRIFLUORO-O-TOLUIC ACID///(Trifluoromethyl)benzoic acid///o-(trifluoroformyl)benzoic acid///2-(trifluoroformyl)benzoic acid///FBRJYBGLCHWYOE-UHFFFAOYSA-N///Benzoic acid, 2-(trifluoromethyl)-///SBB063134///BENZOIC ACID,(TRIFLUOROMETHYL)-///.alpha.,.alpha.,.alpha.-Trifluoro-o-toluic acid///PubChem14116///ACMC-1BKLH///Enamine_005364///UNII-0R1CK7MZUA///0R1CK7MZUA///AC1L1U2N///NCIOpen2_001264///KSC238E0N///o-trifluoromethyl benzoic acid///SCHEMBL221518///2-trifluoromethyl benzoic acid///2-trifluoromethyl-benzoic acid///196886_ALDRICH///AC1Q724J///PARAGOS 500064///RARECHEM AL BO 0032///CHEBI:60694///CTK1D8206///HMS1409D18///WT125///ZINC156497///ACT00674///JRD-0667///NSC88326///EINECS 207-093-9///ANW-75490///MFCD00002476///NSC 88326///NSC-88326///STK946190///AKOS000118808///AC-2625///AM61555///AS00861///BS-4039///CM12889///CS20653///LS11178///MCULE-2565421137///PF10835///RL03664///TRA0087074///AJ-13819///AK-35154///AN-13782///BR-35154///KB-16063///OR003420///OR181700///OR216570///OR216571///SC-25847///SY002327///AB0008365///AB1004080///DB-023811///DB-030751///ST2409429///TL8003054///TR-036801///433-97-6 2-(trifluoromethyl)benzoic acid///FT-0608957///FT-0695424///ST50406430///A20005///A21848///Q-9311///I01-0524///W-106233///F2191-0057///T0517-6176///2-(Trifluoromethyl)benzoic;a,a,a-trifluoro-o-toluic acid;?,?,?-trifluoro-o-toluic acid///O-Trifluoromethylbenzoic acid; (alpha,alpha,alpha-Trifluoro-o-tolyl)acetic acid///137938-95-5///71990-01-7",null,27253,"CHEBI:60694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60694","A benzoic acid carrying a trifluoromethyl substituent at the 2-position.","C8H5F3O2",{"$nulls":3},"InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)","FBRJYBGLCHWYOE-UHFFFAOYSA-N",{"$nulls":6},190.02416406,"2-(Trifluoromethyl)benzoic acid","InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)","FBRJYBGLCHWYOE-UHFFFAOYSA-N","InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)","FBRJYBGLCHWYOE-UHFFFAOYSA-N",0,1,0,9899,"http://pubchem.ncbi.nlm.nih.gov/compound/9899","chebi","2-(Trifluoromethyl)benzoic acid///433-97-6///2-Trifluoromethylbenzoic acid///alpha,alpha,alpha-Trifluoro-o-toluic acid///o-Trifluoromethylbenzoic acid///2-Carboxybenzotrifluoride///o-CARBOXYBENZOTRIFLUORIDE///2-(trifluoromethyl)benzoate///2-Trifluromethylbenzoic acid///o-(trifluoromethyl)benzoic acid///OTF-BOA///2-TFMBA///A,A,A-TRIFLUORO-O-TOLUIC ACID///(Trifluoromethyl)benzoic acid///o-(trifluoroformyl)benzoic acid///2-(trifluoroformyl)benzoic acid///FBRJYBGLCHWYOE-UHFFFAOYSA-N///Benzoic acid, 2-(trifluoromethyl)-///SBB063134///BENZOIC ACID,(TRIFLUOROMETHYL)-///.alpha.,.alpha.,.alpha.-Trifluoro-o-toluic acid///PubChem14116///ACMC-1BKLH///Enamine_005364///UNII-0R1CK7MZUA///0R1CK7MZUA///AC1L1U2N///NCIOpen2_001264///KSC238E0N///o-trifluoromethyl benzoic acid///SCHEMBL221518///2-trifluoromethyl benzoic acid///2-trifluoromethyl-benzoic acid///196886_ALDRICH///AC1Q724J///PARAGOS 500064///RARECHEM AL BO 0032///CHEBI:60694///CTK1D8206///HMS1409D18///WT125///ZINC156497///ACT00674///JRD-0667///NSC88326///EINECS 207-093-9///ANW-75490///MFCD00002476///NSC 88326///NSC-88326///STK946190///AKOS000118808///AC-2625///AM61555///AS00861///BS-4039///CM12889///CS20653///LS11178///MCULE-2565421137///PF10835///RL03664///TRA0087074///AJ-13819///AK-35154///AN-13782///BR-35154///KB-16063///OR003420///OR181700///OR216570///OR216571///SC-25847///SY002327///AB0008365///AB1004080///DB-023811///DB-030751///ST2409429///TL8003054///TR-036801///433-97-6 2-(trifluoromethyl)benzoic acid///FT-0608957///FT-0695424///ST50406430///A20005///A21848///Q-9311///I01-0524///W-106233///F2191-0057///T0517-6176///2-(Trifluoromethyl)benzoic;a,a,a-trifluoro-o-toluic acid;?,?,?-trifluoro-o-toluic acid///O-Trifluoromethylbenzoic acid; (alpha,alpha,alpha-Trifluoro-o-tolyl)acetic acid///137938-95-5///71990-01-7",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SWKPKONEIZGROQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.45372650994e-05,"d":"1.45E-05"},"SWKPKONEIZGROQ-UHFFFAOYSA-N",116949,"CHEBI:60696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60696","A benzoic acid carrying a 4-trifluoromethyl substituent.","C8H5F3O2",{"$nulls":3},"InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)","SWKPKONEIZGROQ-UHFFFAOYSA-N",{"$nulls":6},190.02416406,"4-(Trifluoromethyl)benzoic acid","InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)","SWKPKONEIZGROQ-UHFFFAOYSA-N","InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)","SWKPKONEIZGROQ-UHFFFAOYSA-N",0,1,0,9966,"http://pubchem.ncbi.nlm.nih.gov/compound/9966","chebi","4-(Trifluoromethyl)benzoic acid///455-24-3///4-TRIFLUOROMETHYLBENZOIC ACID///p-Trifluoromethylbenzoic acid///alpha,alpha,alpha-Trifluoro-p-toluic acid///P-CARBOXYBENZOTRIFLUORIDE///4-trifluoromethyl benzoic acid///Benzoic acid, 4-(trifluoromethyl)-///4-Carboxybenzotrifluoride///4-Trifluoromethyl-benzoic acid///a,a,a-trifluoro-p-toluic acid///PTF-BOA///p-trifluoroformylbenzoic acid///CHEBI:60696///SWKPKONEIZGROQ-UHFFFAOYSA-N///SBB008571///.alpha.,.alpha.,.alpha.-trifluoro-p-toluic acid///qvr dxfff///P-CF3 benzoic acid///PubChem5474///PubChem14122///ACMC-1AQVI///Enamine_005626///AC1L1U7B///NCIOpen2_001327///SCHEMBL78879///KSC235O8B///AKOS AKM01152///196894_ALDRICH///AC1Q734V///CHEMBL443234///p-(trifluoromethyl)benzoic acid///RARECHEM AL BO 0066///91780_FLUKA///CTK1D5780///TIMTEC-BB SBB008571///4-(trifluoromethyl)-benzoic acid///HMS1409P16///JRD-0668///NSC88327///ZINC6661362///EINECS 207-242-8///ANW-30300///AR-1L3018///EBD581020///HTS006420///LABOTEST-BB LT00455015///LABOTEST-BB LT03331490///MFCD00002562///NSC 88327",null,116949,"CHEBI:60696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60696","A benzoic acid carrying a 4-trifluoromethyl substituent.","C8H5F3O2",{"$nulls":3},"InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)","SWKPKONEIZGROQ-UHFFFAOYSA-N",{"$nulls":6},190.02416406,"4-(Trifluoromethyl)benzoic acid","InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)","SWKPKONEIZGROQ-UHFFFAOYSA-N","InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)","SWKPKONEIZGROQ-UHFFFAOYSA-N",0,1,0,9966,"http://pubchem.ncbi.nlm.nih.gov/compound/9966","chebi","4-(Trifluoromethyl)benzoic acid///455-24-3///4-TRIFLUOROMETHYLBENZOIC ACID///p-Trifluoromethylbenzoic acid///alpha,alpha,alpha-Trifluoro-p-toluic acid///P-CARBOXYBENZOTRIFLUORIDE///4-trifluoromethyl benzoic acid///Benzoic acid, 4-(trifluoromethyl)-///4-Carboxybenzotrifluoride///4-Trifluoromethyl-benzoic acid///a,a,a-trifluoro-p-toluic acid///PTF-BOA///p-trifluoroformylbenzoic acid///CHEBI:60696///SWKPKONEIZGROQ-UHFFFAOYSA-N///SBB008571///.alpha.,.alpha.,.alpha.-trifluoro-p-toluic acid///qvr dxfff///P-CF3 benzoic acid///PubChem5474///PubChem14122///ACMC-1AQVI///Enamine_005626///AC1L1U7B///NCIOpen2_001327///SCHEMBL78879///KSC235O8B///AKOS AKM01152///196894_ALDRICH///AC1Q734V///CHEMBL443234///p-(trifluoromethyl)benzoic acid///RARECHEM AL BO 0066///91780_FLUKA///CTK1D5780///TIMTEC-BB SBB008571///4-(trifluoromethyl)-benzoic acid///HMS1409P16///JRD-0668///NSC88327///ZINC6661362///EINECS 207-242-8///ANW-30300///AR-1L3018///EBD581020///HTS006420///LABOTEST-BB LT00455015///LABOTEST-BB LT03331490///MFCD00002562///NSC 88327",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXPUVBFQXJHYNS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.39903107884e-06,"d":"3.40E-06"},"SXPUVBFQXJHYNS-UHFFFAOYSA-N",117301,{"$nulls":3},"C10H6O4",{"$nulls":3},"InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H","SXPUVBFQXJHYNS-UHFFFAOYSA-N",{"$nulls":6},190.026608672,"Furil","InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H","SXPUVBFQXJHYNS-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H","SXPUVBFQXJHYNS-UHFFFAOYSA-N",0,1,0,68119,"http://pubchem.ncbi.nlm.nih.gov/compound/68119","wikidata","Furil///alpha-Furil///492-94-4///Bipyromucyl///Di-2-furylglyoxal///Bipryomucyl///2,2'-Furil///Difuranylglyoxal///Ethanedione, di-2-furanyl-///Di-2-furanylethanedione///.alpha.-Furil///1,2-di-2-furyl-1,2-ethanedione///1,2-di-2-furylethane-1,2-dione///1,2-ethanedione, 1,2-di-2-furanyl-///NSC 5561///1,2-di(furan-2-yl)ethane-1,2-dione///CHEMBL371181///bis(furan-2-yl)ethane-1,2-dione///EINECS 207-766-7///1,2-di(2-furyl)ethane-1,2-dione///SBB008822///BRN 0383882///1,2-bis(furan-2-yl)ethane-1,2-dione///AI3-02546///Difuroyl///a-furil///di-2-furanyl-///AC1Q5BUK///AC1Q5BUZ///Ethanedione,di-2-furanyl-///UNII-3AFE4C3P1F///3AFE4C3P1F///DSSTox_CID_29373///DSSTox_RID_83488///DSSTox_GSID_49413///SCHEMBL15233///ARONIS23900///138029_ALDRICH///AC1L292J///WLN: T5OJ BVV- BT5OJ///CTK4J1229///NSC5561///SXPUVBFQXJHYNS-UHFFFAOYSA-N///KST-1B6205///NSC-5561///ZINC1687010///Tox21_202835///AR-1B5673///BBL023427///BDBM50171927",null,117301,{"$nulls":3},"C10H6O4",{"$nulls":3},"InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H","SXPUVBFQXJHYNS-UHFFFAOYSA-N",{"$nulls":6},190.026608672,"Furil","InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H","SXPUVBFQXJHYNS-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H","SXPUVBFQXJHYNS-UHFFFAOYSA-N",0,1,0,68119,"http://pubchem.ncbi.nlm.nih.gov/compound/68119","wikidata","Furil///alpha-Furil///492-94-4///Bipyromucyl///Di-2-furylglyoxal///Bipryomucyl///2,2'-Furil///Difuranylglyoxal///Ethanedione, di-2-furanyl-///Di-2-furanylethanedione///.alpha.-Furil///1,2-di-2-furyl-1,2-ethanedione///1,2-di-2-furylethane-1,2-dione///1,2-ethanedione, 1,2-di-2-furanyl-///NSC 5561///1,2-di(furan-2-yl)ethane-1,2-dione///CHEMBL371181///bis(furan-2-yl)ethane-1,2-dione///EINECS 207-766-7///1,2-di(2-furyl)ethane-1,2-dione///SBB008822///BRN 0383882///1,2-bis(furan-2-yl)ethane-1,2-dione///AI3-02546///Difuroyl///a-furil///di-2-furanyl-///AC1Q5BUK///AC1Q5BUZ///Ethanedione,di-2-furanyl-///UNII-3AFE4C3P1F///3AFE4C3P1F///DSSTox_CID_29373///DSSTox_RID_83488///DSSTox_GSID_49413///SCHEMBL15233///ARONIS23900///138029_ALDRICH///AC1L292J///WLN: T5OJ BVV- BT5OJ///CTK4J1229///NSC5561///SXPUVBFQXJHYNS-UHFFFAOYSA-N///KST-1B6205///NSC-5561///ZINC1687010///Tox21_202835///AR-1B5673///BBL023427///BDBM50171927",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IIHDTJRXBMXFDL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.90668643461E-6,"d":"3.91E-06"},"IIHDTJRXBMXFDL-UHFFFAOYSA-N",48385,{"$nulls":3},"C10H6O4",{"$nulls":3},"InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-12H","IIHDTJRXBMXFDL-UHFFFAOYSA-N",{"$nulls":6},190.026608672,"2,8-Dihydroxynaphthoquinone","InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-12H","IIHDTJRXBMXFDL-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-12H","IIHDTJRXBMXFDL-UHFFFAOYSA-N",0,1,0,440226,"http://pubchem.ncbi.nlm.nih.gov/compound/440226","gnps","2,8-Dihydroxynaphthoquinone///2,8-dihydroxy-1,4-naphthoquinone///2,8-dihydroxynaphthalene-1,4-dione///4923-58-4///1,4-Naphthalenedione, 2,8-dihydroxy-///C04110///AC1L98XE///3-HJ///SCHEMBL5175867///CHEMBL1364621///STOCK1N-09154///CHEBI:17136///CTK1D0973///VYGYXAIGQZWAQC-UHFFFAOYSA-N///ZINC13135984///2,8-dihydroxy-naphthalene-1,4-dione///AKOS006275572///MCULE-4692972225///OR187116",null,48385,{"$nulls":3},"C10H6O4",{"$nulls":3},"InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-12H","IIHDTJRXBMXFDL-UHFFFAOYSA-N",{"$nulls":6},190.026608672,"2,8-Dihydroxynaphthoquinone","InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-12H","IIHDTJRXBMXFDL-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-12H","IIHDTJRXBMXFDL-UHFFFAOYSA-N",0,1,0,440226,"http://pubchem.ncbi.nlm.nih.gov/compound/440226","gnps","2,8-Dihydroxynaphthoquinone///2,8-dihydroxy-1,4-naphthoquinone///2,8-dihydroxynaphthalene-1,4-dione///4923-58-4///1,4-Naphthalenedione, 2,8-dihydroxy-///C04110///AC1L98XE///3-HJ///SCHEMBL5175867///CHEMBL1364621///STOCK1N-09154///CHEBI:17136///CTK1D0973///VYGYXAIGQZWAQC-UHFFFAOYSA-N///ZINC13135984///2,8-dihydroxy-naphthalene-1,4-dione///AKOS006275572///MCULE-4692972225///OR187116",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
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[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OZRUEXJYRHKIJC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.60334787086e-06,"d":"5.60E-06"},"OZRUEXJYRHKIJC-UHFFFAOYSA-N",91619,{"$nulls":3},"C10H6O4","HMDB39045","http://www.hmdb.ca/metabolites/HMDB39045",null,"InChI=1S/C10H6O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1-4H,5H2","OZRUEXJYRHKIJC-UHFFFAOYSA-N",{"$nulls":6},190.026608672,"7,8-methylenedioxy-coumarin","InChI=1S/C10H6O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1-4H,5H2","OZRUEXJYRHKIJC-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1-4H,5H2","OZRUEXJYRHKIJC-UHFFFAOYSA-N",0,1,0,13704003,"http://pubchem.ncbi.nlm.nih.gov/compound/13704003","hmdb","7,8-methylenedioxy-coumarin///4361-93-7///CHEMBL611651///SCHEMBL6778388///ZINC13481657///2H,8H-[1,3]dioxolo[4,5-h]chromen-8-one///7,8-(Methylenedioxy)-2H-1-benzopyran-2-one///8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one///7,8-Dihydroxy-2H-1-benzopyran-2-one; Methylene ether",null,91619,{"$nulls":3},"C10H6O4","HMDB39045","http://www.hmdb.ca/metabolites/HMDB39045",null,"InChI=1S/C10H6O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1-4H,5H2","OZRUEXJYRHKIJC-UHFFFAOYSA-N",{"$nulls":6},190.026608672,"7,8-methylenedioxy-coumarin","InChI=1S/C10H6O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1-4H,5H2","OZRUEXJYRHKIJC-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1-4H,5H2","OZRUEXJYRHKIJC-UHFFFAOYSA-N",0,1,0,13704003,"http://pubchem.ncbi.nlm.nih.gov/compound/13704003","hmdb","7,8-methylenedioxy-coumarin///4361-93-7///CHEMBL611651///SCHEMBL6778388///ZINC13481657///2H,8H-[1,3]dioxolo[4,5-h]chromen-8-one///7,8-(Methylenedioxy)-2H-1-benzopyran-2-one///8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one///7,8-Dihydroxy-2H-1-benzopyran-2-one; Methylene ether",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VYGYXAIGQZWAQC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.90668643461E-6,"d":"3.91E-06"},"VYGYXAIGQZWAQC-UHFFFAOYSA-N",131779,"CHEBI:17136///CHEBI:58026","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17136///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58026","The conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3.///The 2,8-dihydroxy derivative of 1,4-naphthoquinone.","C10H6O4",{"$nulls":3},"InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H","VYGYXAIGQZWAQC-UHFFFAOYSA-N",null,"C04110","http://www.genome.jp/dbget-bin/www_bget?C04110",null,null,"CPD-275",190.026608672,"2,8-dihydroxy-1,4-naphthoquinone///8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate///3,5-dihydroxy-1,4-naphthoquinone","InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H","VYGYXAIGQZWAQC-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H","VYGYXAIGQZWAQC-UHFFFAOYSA-N",0,1,0,25202315,"http://pubchem.ncbi.nlm.nih.gov/compound/25202315","chebi///metacyc","3,5-dihydroxy-1,4-naphthoquinone///8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate anion///3,5-dihydroxy-1,4-naphthoquinone",null,131779,"CHEBI:17136///CHEBI:58026","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17136///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58026","The conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3.///The 2,8-dihydroxy derivative of 1,4-naphthoquinone.","C10H6O4",{"$nulls":3},"InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H","VYGYXAIGQZWAQC-UHFFFAOYSA-N",null,"C04110","http://www.genome.jp/dbget-bin/www_bget?C04110",null,null,"CPD-275",190.026608672,"2,8-dihydroxy-1,4-naphthoquinone///8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate///3,5-dihydroxy-1,4-naphthoquinone","InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H","VYGYXAIGQZWAQC-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H","VYGYXAIGQZWAQC-UHFFFAOYSA-N",0,1,0,25202315,"http://pubchem.ncbi.nlm.nih.gov/compound/25202315","chebi///metacyc","3,5-dihydroxy-1,4-naphthoquinone///8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate anion///3,5-dihydroxy-1,4-naphthoquinone",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJIWZDNTCBHXAL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.19647802311E-3,"RJIWZDNTCBHXAL-UHFFFAOYSA-N",107253,"CHEBI:67121","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67121","A monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5.","C9H6N2O3","HMDB15491","http://www.hmdb.ca/metabolites/HMDB15491",null,"InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H","RJIWZDNTCBHXAL-UHFFFAOYSA-N",{"$nulls":6},190.037842052,"8-Hydroxy-5-nitroquinoline","InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H","RJIWZDNTCBHXAL-UHFFFAOYSA-N","InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H","RJIWZDNTCBHXAL-UHFFFAOYSA-N",0,1,0,19910,"http://pubchem.ncbi.nlm.nih.gov/compound/19910","chebi///wikidata///gnps///hmdb","8-Hydroxy-5-nitroquinoline///NITROXOLINE///5-nitroquinolin-8-ol///4008-48-4///5-Nitro-8-quinolinol///5-Nitro-8-hydroxyquinoline///Nitroxolin///5-Nitrox///Noxibiol///Nibiol///Noxin///5-Nitroxine///5-Nitroks///5-NOK///Nitroxolinum///5-Nitro-8-oxyquinoline///Nitroxolina///8-Quinolinol, 5-nitro-///5NOK///Galinok///Isinok///5-Nitro-8-oxychinoline///Notroxoline///A-82///Nitroxolinum [INN-Latin]///Uro-Coli///Nitroxolina [INN-Spanish]///BAS 58///C9H6N2O3///NSC 74947///Nitroxoline [INN:BAN:DCF]///MLS000069750///UNII-A8M33244M6///CHEBI:67121///RJIWZDNTCBHXAL-UHFFFAOYSA-N///EINECS 223-662-4///BRN 0166146///NCGC00160664-01///SMR000059036///ST086486///DSSTox_CID_26284///DSSTox_RID_81510///DSSTox_GSID_46284///CAS-4008-48-4///Nitroxoline (TN)///Nitrohydroxyquinoline///Nitroxoline (INN)///PubChem7565///3ai8///5-Nitroquinoline-8-ol",null,107253,"CHEBI:67121","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67121","A monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5.","C9H6N2O3","HMDB15491","http://www.hmdb.ca/metabolites/HMDB15491",null,"InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H","RJIWZDNTCBHXAL-UHFFFAOYSA-N",{"$nulls":6},190.037842052,"8-Hydroxy-5-nitroquinoline","InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H","RJIWZDNTCBHXAL-UHFFFAOYSA-N","InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H","RJIWZDNTCBHXAL-UHFFFAOYSA-N",0,1,0,19910,"http://pubchem.ncbi.nlm.nih.gov/compound/19910","chebi///wikidata///gnps///hmdb","8-Hydroxy-5-nitroquinoline///NITROXOLINE///5-nitroquinolin-8-ol///4008-48-4///5-Nitro-8-quinolinol///5-Nitro-8-hydroxyquinoline///Nitroxolin///5-Nitrox///Noxibiol///Nibiol///Noxin///5-Nitroxine///5-Nitroks///5-NOK///Nitroxolinum///5-Nitro-8-oxyquinoline///Nitroxolina///8-Quinolinol, 5-nitro-///5NOK///Galinok///Isinok///5-Nitro-8-oxychinoline///Notroxoline///A-82///Nitroxolinum [INN-Latin]///Uro-Coli///Nitroxolina [INN-Spanish]///BAS 58///C9H6N2O3///NSC 74947///Nitroxoline [INN:BAN:DCF]///MLS000069750///UNII-A8M33244M6///CHEBI:67121///RJIWZDNTCBHXAL-UHFFFAOYSA-N///EINECS 223-662-4///BRN 0166146///NCGC00160664-01///SMR000059036///ST086486///DSSTox_CID_26284///DSSTox_RID_81510///DSSTox_GSID_46284///CAS-4008-48-4///Nitroxoline (TN)///Nitrohydroxyquinoline///Nitroxoline (INN)///PubChem7565///3ai8///5-Nitroquinoline-8-ol",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZWISCKSGNCMAQO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00224702841104,"ZWISCKSGNCMAQO-UHFFFAOYSA-N",157645,"CHEBI:108328","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:108328",null,"C9H6N2O3",{"$nulls":3},"InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)","ZWISCKSGNCMAQO-UHFFFAOYSA-N",{"$nulls":6},190.037842052,"3-Nitroquinolin-4-ol","InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)","ZWISCKSGNCMAQO-UHFFFAOYSA-N","InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)","ZWISCKSGNCMAQO-UHFFFAOYSA-N",0,1,0,316988,"http://pubchem.ncbi.nlm.nih.gov/compound/316988","chebi","3-Nitroquinolin-4-ol///50332-66-6///3-nitro-4-hydroxyquinoline///3-Nitro-4-quinolinol///4-Hydroxy-3-nitroquinoline///4-Quinolinol, 3-nitro-///3-nitroquinolin-4(1H)-one///3-nitro-1H-quinolin-4-one///3-nitro-quinolin-4-ol///MLS000586691///ZWISCKSGNCMAQO-UHFFFAOYSA-N///SBB002078///SMR000208070///3-nitrohydroquinolin-4-one///125836-07-9///3-nitro-4-(1H)-quinolone///NSC299179///zlchem 708///3-nitro-4-quinolone///PubChem23772///4-Quinolinol,3-nitro-///3-nitro-quinoline-4-ol///Maybridge1_006505///4hydroxy-3-nitroquinoline///AC1L7V2B///Oprea1_311502///Oprea1_563997///KSC269I3D///3-Nitroquinoline-4(1H)-one///cid_316988///QUI031///SCHEMBL1033969///CHEMBL1492766///NIOSH/VC8137500///4(1H)-Quinolinone, 3-nitro-///BDBM73492///CTK1G9431///CTK5I2104///HMS559P15///ZLD0160///ACT05892///CS-M2023///ZERO/003102///ZINC8647780///ANW-48752///NSC246074///STK760999///ZINC08647780///AKOS000320155///AKOS001749785",null,157645,"CHEBI:108328","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:108328",null,"C9H6N2O3",{"$nulls":3},"InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)","ZWISCKSGNCMAQO-UHFFFAOYSA-N",{"$nulls":6},190.037842052,"3-Nitroquinolin-4-ol","InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)","ZWISCKSGNCMAQO-UHFFFAOYSA-N","InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)","ZWISCKSGNCMAQO-UHFFFAOYSA-N",0,1,0,316988,"http://pubchem.ncbi.nlm.nih.gov/compound/316988","chebi","3-Nitroquinolin-4-ol///50332-66-6///3-nitro-4-hydroxyquinoline///3-Nitro-4-quinolinol///4-Hydroxy-3-nitroquinoline///4-Quinolinol, 3-nitro-///3-nitroquinolin-4(1H)-one///3-nitro-1H-quinolin-4-one///3-nitro-quinolin-4-ol///MLS000586691///ZWISCKSGNCMAQO-UHFFFAOYSA-N///SBB002078///SMR000208070///3-nitrohydroquinolin-4-one///125836-07-9///3-nitro-4-(1H)-quinolone///NSC299179///zlchem 708///3-nitro-4-quinolone///PubChem23772///4-Quinolinol,3-nitro-///3-nitro-quinoline-4-ol///Maybridge1_006505///4hydroxy-3-nitroquinoline///AC1L7V2B///Oprea1_311502///Oprea1_563997///KSC269I3D///3-Nitroquinoline-4(1H)-one///cid_316988///QUI031///SCHEMBL1033969///CHEMBL1492766///NIOSH/VC8137500///4(1H)-Quinolinone, 3-nitro-///BDBM73492///CTK1G9431///CTK5I2104///HMS559P15///ZLD0160///ACT05892///CS-M2023///ZERO/003102///ZINC8647780///ANW-48752///NSC246074///STK760999///ZINC08647780///AKOS000320155///AKOS001749785",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[213,4.135235,2007564672,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 780125.6875), (65.03955078125, 854131.3125), (75.083267211914062, 747212.8125), (76.055130004882812, 680507.25), (94.685432434082031, 803891.0625), (117.05769348144531, 1334553.25), (118.06581878662109, 3237608.0), (130.06564331054688, 9497772.0), (140.05000305175781, 1230536.875), (142.06541442871094, 1188536.5), (143.06101989746094, 1006007.3125), (144.04536437988281, 5969584.5), (157.07664489746094, 1602150.75), (158.06063842773438, 24764678.0), (162.24848937988281, 992999.9375), (168.0447998046875, 1381419.25), (169.07646179199219, 1337637.0), (185.07157897949219, 311400800.0), (186.05567932128906, 53728212.0), (186.07403564453125, 4239240.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YHQDZJICGQWFHK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00227158628381,"YHQDZJICGQWFHK-UHFFFAOYSA-N",147409,"CHEBI:16907","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16907","A quinoline N-oxide carrying a nitro substituent at position 4.","C9H6N2O3",{"$nulls":3},"InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H","YHQDZJICGQWFHK-UHFFFAOYSA-N",null,"C03474","http://www.genome.jp/dbget-bin/www_bget?C03474",null,null,"4-NITROQUINOLINE-N-OXIDE",190.037842052,"4-Nitroquinoline N-oxide","InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H","YHQDZJICGQWFHK-UHFFFAOYSA-N","InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H","YHQDZJICGQWFHK-UHFFFAOYSA-N",0,1,0,5955,"http://pubchem.ncbi.nlm.nih.gov/compound/5955","chebi///wikidata///metacyc","4-Nitroquinoline N-oxide///4-Nitroquinoline 1-oxide///56-57-5///4-Nitroquinoline-1-oxide///Nitrochin///4-NITROQUINOLINE-N-OXIDE///4-NQO///4-Nitroquinoline oxide///Quinoline, 4-nitro-, 1-oxide///4 NQO///4-Nitroquinolin-1-oxide///Quinoline, 4-nitro-, oxide///CCRIS 458///CHEBI:16907///HSDB 4316///NSC 19645///4-nitroquinolin-1-ol///AI3-60200///AC-907/25014229///4-Nitrochinolin N-oxid///4-NitroquinolineN-oxide///ACMC-209ltg///4NQO///AC1L1LHR///4-nitroquinolinium-1-olate///AC1Q20HK///N8141_ALDRICH///KSC490S7J///BIDD:ER0541///N8141_SIGMA///SCHEMBL105454///Quinoline, 4-nitro-,1-oxide///442683_SUPELCO///CHEMBL127655///QUI043///4-nitro-1-oxidoquinolin-1-ium///WLN: T66 BNJ BO ENW///UNII-X5081510EV///CTK3J0974///YHQDZJICGQWFHK-UHFFFAOYSA-N///4-Nitrochinolin N-oxid [Swedish]///4-NQO; 4-Nitroquinoline 1-oxide///CS-D0398///NSC19645///ZINC1529664///EINECS 200-281-1///AB4039///ANW-32546///AR-1G4132///MFCD00006738",null,147409,"CHEBI:16907","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16907","A quinoline N-oxide carrying a nitro substituent at position 4.","C9H6N2O3",{"$nulls":3},"InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H","YHQDZJICGQWFHK-UHFFFAOYSA-N",null,"C03474","http://www.genome.jp/dbget-bin/www_bget?C03474",null,null,"4-NITROQUINOLINE-N-OXIDE",190.037842052,"4-Nitroquinoline N-oxide","InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H","YHQDZJICGQWFHK-UHFFFAOYSA-N","InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H","YHQDZJICGQWFHK-UHFFFAOYSA-N",0,1,0,5955,"http://pubchem.ncbi.nlm.nih.gov/compound/5955","chebi///wikidata///metacyc","4-Nitroquinoline N-oxide///4-Nitroquinoline 1-oxide///56-57-5///4-Nitroquinoline-1-oxide///Nitrochin///4-NITROQUINOLINE-N-OXIDE///4-NQO///4-Nitroquinoline oxide///Quinoline, 4-nitro-, 1-oxide///4 NQO///4-Nitroquinolin-1-oxide///Quinoline, 4-nitro-, oxide///CCRIS 458///CHEBI:16907///HSDB 4316///NSC 19645///4-nitroquinolin-1-ol///AI3-60200///AC-907/25014229///4-Nitrochinolin N-oxid///4-NitroquinolineN-oxide///ACMC-209ltg///4NQO///AC1L1LHR///4-nitroquinolinium-1-olate///AC1Q20HK///N8141_ALDRICH///KSC490S7J///BIDD:ER0541///N8141_SIGMA///SCHEMBL105454///Quinoline, 4-nitro-,1-oxide///442683_SUPELCO///CHEMBL127655///QUI043///4-nitro-1-oxidoquinolin-1-ium///WLN: T66 BNJ BO ENW///UNII-X5081510EV///CTK3J0974///YHQDZJICGQWFHK-UHFFFAOYSA-N///4-Nitrochinolin N-oxid [Swedish]///4-NQO; 4-Nitroquinoline 1-oxide///CS-D0398///NSC19645///ZINC1529664///EINECS 200-281-1///AB4039///ANW-32546///AR-1G4132///MFCD00006738",null,4192,"D","GenotypeAN2",104168.482441,33579.275056,3.10216591237,0.0267873630328,"213.0118@3.75",0.288782087352,3.75]
[117,{"$nulls":73},3,"D","GenotypeAN2",-8140688.93333,2611151.12318,-3.11766288097,0.0263216711571,"116.9288@8.27",0.285728653296,8.27]
[117,{"$nulls":73},4,"D","GenotypeAN2",-7856420.44667,2452268.07843,-3.20373637605,0.0238952348308,"116.9287@8.25",0.276323810766,8.25]
[100,{"$nulls":73},63,"D","GenotypeAN2",-843930.626333,269631.718467,-3.12993823995,0.0259592455848,"99.9260@8.93",0.284859043222,8.93]
[137,{"$nulls":73},333,"D","GenotypeAN2",-438412.703917,145652.934356,-3.00998195371,0.0297562256263,"136.8919@8.66",0.29765588652,8.66]
[133,{"$nulls":73},404,"D","GenotypeAN2",-369737.963917,87339.9561375,-4.23331978018,0.00822205515783,"132.8681@8.26",0.160714150819,8.26]
[133,{"$nulls":73},149,"D","GenotypeAN2",-318483.256667,68791.0617913,-4.62971857642,0.00568522451901,"132.8682@8.31",0.123999356401,8.31]
[133,{"$nulls":73},2931,"D","GenotypeAN2",-188363.22655,67339.8009851,-2.79720497825,0.0381191565986,"132.8681@7.90",0.318818752745,7.9]
[161,{"$nulls":73},216,"D","GenotypeAN2",-304853.983333,88042.9357978,-3.46256040387,0.017992683394,"160.9186@8.91",0.249023322921,8.91]
[115,{"$nulls":73},228,"D","GenotypeAN2",-235753.1695,67436.1319248,-3.49594739157,0.0173595444459,"114.9344@8.89",0.245660104241,8.89]
[554,{"$nulls":73},5274,"D","GenotypeAN2",-43632.9728233,15830.3862905,-2.75627972829,0.0400108603322,"554.3203@6.71",0.325062516395,6.71]
[258,{"$nulls":73},5812,"D","GenotypeAN2",-11111.5091114,1614.47311467,-6.88243675936,0.000990957808656,"257.8199@7.61",0.0355638732186,7.61]
[256,{"$nulls":73},5774,"D","GenotypeAN2",-7743.26664025,2467.53342462,-3.13805947388,0.0257225544265,"255.8224@7.62",0.284726500893,7.62]
[546,{"$nulls":73},6158,"D","GenotypeAN2",24166.3491225,6224.40444248,3.88251588499,0.0116123529453,"546.1279@3.72",0.199989242097,3.72]
[557,{"$nulls":73},4577,"D","GenotypeAN2",135824.669948,47086.5591133,2.88457412277,0.0344038913073,"557.1354@3.45",0.312707292027,3.45]
[609,{"$nulls":73},4976,"D","GenotypeAN2",143471.997445,55547.1910537,2.58288483582,0.0492595754111,"609.4377@8.55",0.350904592052,8.55]
[537,{"$nulls":73},5293,"D","GenotypeAN2",151448.393236,52695.0122394,2.87405556616,0.0348291117876,"537.1457@3.52",0.313539369637,3.52]
[329,{"$nulls":73},4037,"D","GenotypeAN2",597995.953252,191880.25581,3.11650592046,0.0263561223335,"329.0680@3.51",0.285728653296,3.51]
[320,{"$nulls":73},2983,"D","GenotypeAN2",746336.06945,217339.953601,3.43395706627,0.0185560463956,"320.0879@3.70",0.253185824983,3.7]
[623,{"$nulls":73},3320,"D","GenotypeAN2",792691.03545,277871.89551,2.8527211577,0.035709647444,"623.2417@4.58",0.315355143078,4.58]
[313,{"$nulls":73},3619,"D","GenotypeAN2",1740701.56907,432676.641292,4.02310040098,0.0100897895379,"313.0731@3.68",0.182169484936,3.68]
[318,{"$nulls":73},1629,"D","GenotypeAN2",2559575.43465,674252.793007,3.79616586122,0.0126781225116,"318.0908@3.70",0.206841441164,3.7]